International Journal of Applied Engineering Research ISSN 0973-4562 Volume 13 Number 10 (2018) pp 8249-8271

copy Research India Publications httpwwwripublicationcom

8249

Detoxification of Arsenic and Chromium through Chelators and enzymes

an In-silico approach

Poonam Neema Tufchi Devvret Kumud Pant Anju Rani Manu Pant

Department of Biotechnology Graphic Era University Dehradun

Abstract

Rapid industrialization has led to an increase in the release of

heavy metals in the environment thus becoming a major

concern for the human health Some heavy metals are

essential for the biochemical processes of organisms but their

increased concentration may lead to toxicity and many

diseases Thus there is an urgent necessity to look for new and

more effective methods for the removal of heavy metals

Chelation therapy is one of the upcoming and efficient

approach for the removal of heavy metals Chelators such as

Dimercaptosuccinic acid (DMSA) 2 3-Dimercapto-1-

propanesulfonic acid (DMPS) and ethylene diamine tetra

acetic acid (EDTA) etc were used in earlier studies but their

clinical trials have shown no effect against arsenic and

chromium detoxification In the present work we conducted

molecular docking studies of enzymes and chelators with

chromium and arsenic compounds Combinatorial studies of

chelators bounded protein with other chelators were also

performed The chelators pentetic acid and Calcium disodium

versenate (CaNa2EDTA) exhibited best docking scores with

arsenic and chromium compounds Thus it can be proposed

that these chelators may be used in metal detoxification also

this is for the first time that these chelators are used for the

remediation of heavy metals

Keywords Heavy metals chelation therapy chelators

enzymes molecular docking iGemdock

INTRODUCTION

The rapidly growing industrialization has led to an enormous

disposal of toxic substances in the environment However the

toxic inorganic and organic chemicals are major sources of

environmental contamination which pose serious health risk to

the humans Among these pollutants heavy metals are one of

the important group ldquoHeavy metalsrdquo is a term referred to a

group of metals and semi-metals that have atomic density

greater than 4 gcm3 or 5 times or more greater than water

They have comparatively high density and are toxic even at a

very low concentration to human and environmental health [1

2] Heavy metals include lead cobalt silver iron nickel zinc

chromium iron arsenic and the platinum group elements [1]

Many natural sources and human activities result in constant

release of heavy metals into the environment The

anthropogenic activities such as sewage sludge smelting

industries municipal solid wastes pesticides burning of fossil

fuel etc lead to release of higher metal quantities in the

surroundings Contamination by the heavy metals may pose

severe health risks to humans and the ecological system

through direct ingestion of contaminated food and

groundwater [3 4]

In the current study we mainly focused on two heavy metals

arsenic and chromium which have atomic number of 33 and

24 respectively

ARSENIC

Arsenic is a metalloid or transitional element which is present

in various forms in air water and soil [7] Arsenic exists in

three valence states elemental arsenic trivalent or

pentavalent arsenic Arsenic is majorly absorbed through the

skin or gastrointestinal tract and not by inhalation [8] The

parameters of arsenic toxicity depend on their valence state

ie trivalent state is more toxic than pentavalent state Arsenic

trioxide is one of the most commonly found inorganic arsenic

compounds in air [7 9]

CHROMIUM

Chromium is a shiny steel grey metal It exists in various

valence states ranging from -2 to -6 Potassium chromate and

potassium dichromate are commercially available forms of

Hexavalent chromium Cr (VI) [10 11] Cr (III) and Cr (VI)

have become a serious concern due to their toxicity

mutagenicity and carcinogenicity Trivalent chromium Cr (III)

is a micronutrient required by both humans and animals and is

naturally found in food and nutrient supplements Out of these

two forms of chromium hexavalent chromium has been

reported as a toxic compound and is classified as a human

carcinogen Cr (VI) is a known irritant for the respiratory

tract and can cause respiratory cancer [12 13 14]

This chronic exposure of hexavalent chromium to the humans

causes several diseases such as renal cancer lung cancer and

disorders like immune diseases neurodegenerative disorders

neuropsychiatric disorders congenital disorders

atherosclerosis DNA damage and disruption of bodily

processes [15] Chromium has beneficial as well as toxic

effects to its absorption translocation and accumulation in

different parts of the plant Chromium lacks their specific

transport system so they are uptaken by ion carrier systems

such as sulfate and iron Cr has toxic effects on plant growth

and development which includes delay in the germination

changes in the growth of leaves stems and roots thereby

International Journal of Applied Engineering Research ISSN 0973-4562 Volume 13 Number 10 (2018) pp 8249-8271

copy Research India Publications httpwwwripublicationcom

8250

affecting total dry matter production and yield It may also

have harmful effects on plant physiological processes such as

water relations photosynthesis and mineral nutrition [16]

The higher efficiency selectivity and eco-friendly reactions

of enzymes has attracted increasing attention for the

bioremediation of environmental and industrial pollutants

The use of enzymes is better than many harsh chemicals

because they can function at a neutral pH a moderate

temperature and without producing any harmful waste The

extraction and purification of enzymes is expensive but it can

be considered cost effective as they minimize the process of

waste disposal and heating [17] In the present study we are

validating four enzymes for arsenic (laccase arsenic

reductase manganese and lignin peroxidase) and one enzyme

for chromium (chromium reductase) by calculating their free

energies against the heavy metals chelators and human

proteins

Laccases are versatile and widely studied enzyme class which

contains 15ndash30 carbohydrate molecule mass of 60ndash90thinsp kDa

and copper containing 1 4-benzenediol oxygen

oxidoreductases (EC 11032) They have ability to degrade

lignin present in plant tissues and are found excessively in

many white-rot fungi They have the ability to decolorize and

detoxify the industrial effluents and can be useful in

wastewater treatment [18]

Arsenate reductases are a group of enzymes which catalyze

reduction reaction and characterized for a wide number of

organisms The three genes of E coli having operons

responsible for arsenic resistance are arsC arsB and arsR

The gene arsC codes for the reductase enzyme and is used in

reduction of arsenate to arsenite while arsB codes for the

arsenite transporter and arsR codes for a repressor used in

gene regulation [19]

Lignin peroxidase and manganese peroxidase plays an

essential role in degrading processes of aromatic

pollutants and lignin thus showing a great potential in

industrial waste treatment [20] Manganese peroxidase is the

most common lignin-modifying peroxidase produced by

wood-colonizing basidiomycetes and various soil-colonizing

litter-decomposing fungi Manganese peroxidase readily

oxidizes Mn2+ present in soils and wood into readily reactive

Mn3+ which can be stabilized by fungal chelators such as

oxalic acid [21]

Arsenite oxidase is a molybdenumiron protein which helps in

the remediation of arsenic It oxidizes arsenite [(AsO 2-)-O-

III] which binds with essential sulfhydryl groups of dithiols

and proteins to less toxic arsenate [(AsO4 3)-O-V]

(httpwwwimoainfo)[22]

Chromium reductase found in chromium resistant bacteria

which reduces Cr (VI) to Cr (III) and can be used in

remediation processes Various chromate reductases like

ChrR NemA YieF and LpDH isolated from bacterial sources

present either in soluble fractions of cytoplasm or bound to

bacterial cell membrane The aerobic or anaerobic or

sometimes both reducing conditions are necessary for

functional activity of these enzymes [23]

Mitogen activated protein kinases (MAPK) are protein kinases

that phosphorylate the serine-proline and proline-threonine

motifs in substrate protein [24] It plays a crucial role in signal

transduction pathway intracellular events like proliferation

differentiation migration and apoptosis In our present study

we have taken three groups of MAP kinases JNK ERK and

p38 [25 26]

ERK protein is found to be involved in malignant

transformation in lung carcinoma [27] The p38 MAPK

pathway is an intracellular signaling pathway which is

essential for cancer development and angiogenesis [28] JNK

is involved in many cellular events such as apoptosis

(programmed cell death) induced by certain death stimuli

[29]

Chelation therapy reduces the toxic effect of metals Chelators

bind with the metal compounds and form a complex structure

that can be easily excreted from the body Dimercaprol has

been used for a long period as a chelator drug for arsenic and

lead poisoning [30] Hydrophilic chelators like

Dimercaptosuccinic acid (DMSA) and 2 3-Dimercapto-1-

propanesulfonic acid (DMPS) have high therapeutic index and

low toxicity Due to less toxicity and high water solubility

these two chelating agents can replace Dimercaprol in metal

detoxification In some cases Dimercaprol is used instead of

DMSA and DMPS because of their less penetrating

efficiency Dimercaprol has been reported to have no effect on

chromium chelation [31 32]

On the basis of thermodynamic and kinetic parameter

Ethylene diamine tetra acetic acid (EDTA) acts as a scavenger

for chromium intoxication of leather as it forms more stable

complex with chromium [33] It has also been used as a

chelator for several compounds but does not show any

significance in chelation therapy of chromium and arsenic

[34] CaNa2EDTA is used for detoxification of lead

manganese cobalt and zinc but no evidences has been found

in consequential chelation of chromium and arsenic [35 36]

Pentetic acid or diethylene triamine penta acetic acid (DTPA)

has not been yet used for chelation of chromium and arsenic

In the previous studies it has been found that N-

acetylcysteine (NAC) and ascorbic acid a precursor and

analogue of a glutathione show additive effect in reducing the

chromium toxicity and mutagenicity [37]

The properties of ideal Chelating agents are-

It should have greater affinity for the metal rather

than the ligands of the cell

Should be highly water soluble

Can penetrate cell membrane

Low toxicity and high therapeutic index

Able to compete with the natural chelators

Should possess strong bonding with the metals to

form nontoxic complex

Can eliminate the toxic metal rapidly [24]

MATERIALS AND METHODS

Target retrieval The three dimensional structure of the two

proteins p38 ERK has been downloaded from protein

International Journal of Applied Engineering Research ISSN 0973-4562 Volume 13 Number 10 (2018) pp 8249-8271

copy Research India Publications httpwwwripublicationcom

8250

affecting total dry matter production and yield It may also

have harmful effects on plant physiological processes such as

water relations photosynthesis and mineral nutrition [16]

The higher efficiency selectivity and eco-friendly reactions

of enzymes has attracted increasing attention for the

bioremediation of environmental and industrial pollutants

The use of enzymes is better than many harsh chemicals

because they can function at a neutral pH a moderate

temperature and without producing any harmful waste The

extraction and purification of enzymes is expensive but it can

be considered cost effective as they minimize the process of

waste disposal and heating [17] In the present study we are

validating four enzymes for arsenic (laccase arsenic

reductase manganese and lignin peroxidase) and one enzyme

for chromium (chromium reductase) by calculating their free

energies against the heavy metals chelators and human

proteins

Laccases are versatile and widely studied enzyme class which

contains 15ndash30 carbohydrate molecule mass of 60ndash90thinsp kDa

and copper containing 1 4-benzenediol oxygen

oxidoreductases (EC 11032) They have ability to degrade

lignin present in plant tissues and are found excessively in

many white-rot fungi They have the ability to decolorize and

detoxify the industrial effluents and can be useful in

wastewater treatment [18]

Arsenate reductases are a group of enzymes which catalyze

reduction reaction and characterized for a wide number of

organisms The three genes of E coli having operons

responsible for arsenic resistance are arsC arsB and arsR

The gene arsC codes for the reductase enzyme and is used in

reduction of arsenate to arsenite while arsB codes for the

arsenite transporter and arsR codes for a repressor used in

gene regulation [19]

Lignin peroxidase and manganese peroxidase plays an

essential role in degrading processes of aromatic

pollutants and lignin thus showing a great potential in

industrial waste treatment [20] Manganese peroxidase is the

most common lignin-modifying peroxidase produced by

wood-colonizing basidiomycetes and various soil-colonizing

litter-decomposing fungi Manganese peroxidase readily

oxidizes Mn2+ present in soils and wood into readily reactive

Mn3+ which can be stabilized by fungal chelators such as

oxalic acid [21]

Arsenite oxidase is a molybdenumiron protein which helps in

the remediation of arsenic It oxidizes arsenite [(AsO 2-)-O-

III] which binds with essential sulfhydryl groups of dithiols

and proteins to less toxic arsenate [(AsO4 3)-O-V]

(httpwwwimoainfo)[22]

Chromium reductase found in chromium resistant bacteria

which reduces Cr (VI) to Cr (III) and can be used in

remediation processes Various chromate reductases like

ChrR NemA YieF and LpDH isolated from bacterial sources

present either in soluble fractions of cytoplasm or bound to

bacterial cell membrane The aerobic or anaerobic or

sometimes both reducing conditions are necessary for

functional activity of these enzymes [23]

Mitogen activated protein kinases (MAPK) are protein kinases

that phosphorylate the serine-proline and proline-threonine

motifs in substrate protein [24] It plays a crucial role in signal

transduction pathway intracellular events like proliferation

differentiation migration and apoptosis In our present study

we have taken three groups of MAP kinases JNK ERK and

p38 [25 26]

ERK protein is found to be involved in malignant

transformation in lung carcinoma [27] The p38 MAPK

pathway is an intracellular signaling pathway which is

essential for cancer development and angiogenesis [28] JNK

is involved in many cellular events such as apoptosis

(programmed cell death) induced by certain death stimuli

[29]

Chelation therapy reduces the toxic effect of metals Chelators

bind with the metal compounds and form a complex structure

that can be easily excreted from the body Dimercaprol has

been used for a long period as a chelator drug for arsenic and

lead poisoning [30] Hydrophilic chelators like

Dimercaptosuccinic acid (DMSA) and 2 3-Dimercapto-1-

propanesulfonic acid (DMPS) have high therapeutic index and

low toxicity Due to less toxicity and high water solubility

these two chelating agents can replace Dimercaprol in metal

detoxification In some cases Dimercaprol is used instead of

DMSA and DMPS because of their less penetrating

efficiency Dimercaprol has been reported to have no effect on

chromium chelation [31 32]

On the basis of thermodynamic and kinetic parameter

Ethylene diamine tetra acetic acid (EDTA) acts as a scavenger

for chromium intoxication of leather as it forms more stable

complex with chromium [33] It has also been used as a

chelator for several compounds but does not show any

significance in chelation therapy of chromium and arsenic

[34] CaNa2EDTA is used for detoxification of lead

manganese cobalt and zinc but no evidences has been found

in consequential chelation of chromium and arsenic [35 36]

Pentetic acid or diethylene triamine penta acetic acid (DTPA)

has not been yet used for chelation of chromium and arsenic

In the previous studies it has been found that N-

acetylcysteine (NAC) and ascorbic acid a precursor and

analogue of a glutathione show additive effect in reducing the

chromium toxicity and mutagenicity [37]

The properties of ideal Chelating agents are-

It should have greater affinity for the metal rather

than the ligands of the cell

Should be highly water soluble

Can penetrate cell membrane

Low toxicity and high therapeutic index

Able to compete with the natural chelators

Should possess strong bonding with the metals to

form nontoxic complex

Can eliminate the toxic metal rapidly [24]

MATERIALS AND METHODS

Target retrieval The three dimensional structure of the two

proteins p38 ERK has been downloaded from protein

International Journal of Applied Engineering Research ISSN 0973-4562 Volume 13 Number 10 (2018) pp 8249-8271

copy Research India Publications httpwwwripublicationcom

8251

databank (PDB id 1cm8 and 1ERK respectively) while the

3D structure of other protein JNK was not available hence

was modeled using swiss model Swiss model is a protein

homology modeling server which uses raw fasta sequences of

particular protein Homology modeling depends on

evolutionarily related structures (templates) to produce a

structural model of a protein of interest (target) by using

Hidden Markov Models (HMM) (Shi et al 2004) [38] To

ensure the correctness or validation of modeled structure of

JNK Ramachandran plot was plotted using Rampage which

plots the torsional angles - phi (φ) and psi (ψ) - of the residues

(amino acids) in a polypeptide It also gives an overview of

allowed and disallowed regions of torsion angle values acting

as an important indicator of the quality of protein three-

dimensional structures The interaction of enzymes which can

bioremediate heavy metals (arsenic and chromium) were also

taken in this study The enzymes were downloaded from

enzyme database which is a repository for enzymes based on

their nomenclature It is one of the databases in Expasy portal

The enzymes were also converted into 3D structure using

open babel Open babel is a toolbox which can convert a

molecule of one form into many other forms [39]

Ligand (Chelators and chromium compounds)

Preparation The ligands (compounds and chelators) for this

study were downloaded from pubchem database Pubchem

provides the information on biological activities of small

molecules commonly those which have molecular weight less

than 500 daltons Pubchem is linked with three databases

Pubchem compound Pubchem substance and Pubchem

Bioassay [40] The compounds were downloaded in 2D form

and then converted into 3D structure using open babel

software In case of arsenic three compounds (Arsenic

pentaoxide Tricholoro arsenic Arsenite) and five chelators

ie 2 3-Dimercapto-1-propanesulfonic acid (DMPS)

Dimercaptosuccinic acid (DMSA) Calcium disodium

versenate (CaNa2EDTA) Dimercaprol and Pentetic acid were

chosen Similarly for chromium ten compounds namely

Ammonium dichromate (ADC) Calcium chromate (CCR)

Chromium trioxide (CTO) Lead chromate (LC) Potassium

chromate (PC) Potassium dichromate (PDC) Sodium

chromate (SC) Sodium dichromate (SDC) Strontium

dichromate (STDC) and Zinc chromate (ZC) were selected

Also ten chelators viz N-acetyl cystein (NAC) Ethylene

diamine tetra acetic acid (EDTA) Calcium disodium

versenate (CaNa2EDTA) Dimercaprol Pentetic acid

Ascorbic acid (AA) 23-Dimercapto-1-propanesulfonic acid

(DMPS) Dimercaptosuccinic acid (DMSA) Citric acid

Oxalic acid were chosen

Docking software Molecular docking has nowadays become

a significant tool for drug discovery This method is used to

represent the interaction of small molecule and a protein so

that users can find the binding site of target proteins The

docking process includes two basic steps prediction of the

ligand conformation as well as its position and orientation

within these sites (usually referred to as pose) and assessment

of the binding affinity These two steps are related to sampling

methods and scoring schemes respectively In the present

study we have used two docking software iGemdock and

HEX

iGemdock is a graphical tool for identifying pharmacological

interactions and virtual screening It is used for virtual

screening and identification of lead compounds for some

target proteins The basis of iGemdock is gemdock which is a

well developed tool but the accuracy is intensive because of

the incomplete understanding of ligand binding mechanisms

Generally iGemdock software consists of four main steps (1)

Preparation of binding site of target protein and compound

library (2) Generation of protein compound complexes using

Gemdock and compound interaction profiles (3)

Identification of pharmacological interactions by profiles (4)

Rank compounds on the basis of their energies iGemdock

computes a ligand conformation and orientation relative to the

binding site of target protein based on generic evolutionary

method (GA) (iGemdock-guidepdf Kai-Cheng)

HEX is a molecular docking program used for calculating

docking energies between protein and ligand molecules It

calculates the docking score assuming that ligand is rigid on

the basis of its 3D structure It uses Spherical Polar Fourier

(SPF) correlations to accelerate the calculations and has built-

in graphics to view the results The software requires the input

to be uploaded in PDB format and it produces a ranked list of

up to 100 docking predictions (HEX manual) The complex

form of protein and compound of best energy were also

downloaded from HEX software which was further used for

combinatorial study using iGemdock

RESULT

The chronic exposure to arsenic through contaminated water

may lead to various health hazards Arsenic increases

oxidative stress up-regulates proinflammatory cytokines and

inflammatory mediators inactivates eNOS and causes

phosphorylation of MLCK to induce cardiovascular

abnormalities Exposure of chromium to humans causes

several diseases like cancer immunity disorders

neurodegenerative disorders DNA damage and disruption of

bodily processes Cr (VI) mediates cytotoxicity and genotoxic

effects in majority by inducing oxidative stress forming

protein DNA crosslinks and stable-Cr-DNA adducts (Smith

2013)

These toxic metals can be excreted out of the body with the

help of chelation therapy which involves the interaction of

drugs that binds to the metal for treatment of potentially fatal

conditions In the current study we have chosen ten chelators

to study the docking interaction with the chromium

compounds and five chelating drugs for interaction study with

arsenic compound and also analyzed the interaction of

effectively bounded compounds for studying combinatorial

drug therapy

Target protein

The 3D structure of p38 and ERK was available in protein

databank which was downloaded in pdb format but the

structure of 3rd protein JNK was modeled using Swiss-model

The Ramachandran plot (RM) of modeled structure is shown

in figure 1 The RM plot illustrates that 956 of residues

International Journal of Applied Engineering Research ISSN 0973-4562 Volume 13 Number 10 (2018) pp 8249-8271

copy Research India Publications httpwwwripublicationcom

8252

falls in allowed regions which means the structure is

acceptable and can be used for further analysis

Figure 1 Ramachandran plot (RM) of modeled structure of

JNK protein generated through RAMPAGE server

Docking analysis

The docking results in our study were obtained using two

softwares viz iGemdock and HEX which work on different

algorithms The results of docking (arsenicchromium

compounds with enzymes used in bioremediation of heavy

metals) using iGemdock are described below in table 2 amp 3

From the above table it can be stated that arsenic pentaoxide

binds well with arsenic degrading enzymes and in case of

chromium it is ammonium dichromate that has the highest

binding energy using iGemdock software Chromium

reductase is the only known enzyme for the degradation of

chromium The other two enymes [Gh-ChrR (Y129N) amp Gh-

ChrR (R101A)] are putative chromate reductase from

Gluconaceto bacterhansenii containing Y129N and R101A

substitution

Table 4 amp 5 shows the binding energies of arsenicchromium

compounds with their enzymes using HEX software The

table 4 illustrates that trichloro-arsenic shows good binding

affinity among enzymes of arsenic bioremediation and in case

of chromium it is chromium sulfate which is having highest

binding energy as compared with other compounds

The difference in the result is due to the different algorithms

and result interpretation iGemdock uses Genetic Algorithm

(GA) based on the evolutionary ideas of natural selection and

genetics while HEX uses Spherical Polar Fourier (SPF)

correlations and has built-in graphics to view the results In

addition to this iGemdock is protein ligand docking software

and HEX is protein protein docking software

Ammonium dichromate shows best docking energy among

chromium compounds with JNK protein and pentetic acid is

showing best docking energy as a chelator which is extremely

higher than the docking energy of ammonium dichromate In

combinatorial study the chelators which were showing best

binding were selected for further analysis In case of JNK

protein the chelators Dimercaprol pentetic acid ascorbic acid

and oxalic acid showed highest binding energy independently

in combination with CaNa2EDTA followed by pentetic acid

But the docking of JNK-CaNa2EDTA with CaNa2EDTA

cannot be done as the active sites were already blocked by the

compound itself so CaNa2EDTA was eliminated from the

study Thus pentetic acid gives best result with this

combination (Table 6 to 11)

Also in case of ERK and p38 protein ammonium dichromate

shows best binding energy among all the chromium

compounds The chelators CaNa2EDTA and pentetic acid had

shown good docking score with ERK and p38 protein

respectively The best binding chelators were further studied

for their combinatorial study The complex of ERK with

oxalic acid pentetic acid and ascorbic acid exhibits better

docking score with CaNa2EDTA In complex of ERK with

dimercaprol and CaNa2EDTA showed better result with

pentetic acid

The combination of p38 protein with ascorbic acid

CaNa2EDTA and dimercaprol reveals that pentetic acid has

good binding energy But the combination of p38 with oxalic

acid and pentetic acid shows best result with CaNa2EDTA

(Table 12-22)

For the remediation of arsenic three arsenic compounds and

five chelators were used The compound arsenic pentaoxide

exhibited best results with all the three protein viz JNK ERK

and p38 The best docked result among the chelators was

CaNa2EDTA with JNK p38 and pentetic acid for ERK In

combinational study for arsenic two chelators CaNa2EDTA

and pentetic acid were selected and it was observed that

pentetic acid was not able to show feasible results with any of

the protein except JNK whereas CaNa2EDTA showed good

results with pentetic acid (Table 23 to 30)

Sodium dichromate has shown best docking result with all the

three proteins (JNK ERK and p38) amongst all the ten

compounds In the instance of chelators pentetic acid and

CaNa2EDTA show good results with JNK and p38 and

respectively But in ERK all the chelators showed less binding

energy as compared to chromium compounds (Table 32-36)

CONCLUSION

The above discussion provides an overview about the role of

reactive species in metal-induced toxicity The ldquodirectrdquo

damage may lead to conformational changes of biomolecules

or alteration of specific binding sites On the contrary

ldquoindirectrdquo damage is caused by metal induced formation of

reactive oxygennitrogen species involving hydroxyl radicals

superoxide nitric oxide hydrogen peroxide and endogenous

oxidants Thus there is an emerging need for searching new

approaches for treating heavy metal toxicity Chelation

therapy is one amongst these approaches There are numerous

chelating drugs which have been proposed for the treatment of

metal toxicity but they are known to pose some side effects

ie their binding to essential metals within the system which

significantly reduces their efficiency These facts have led to

International Journal of Applied Engineering Research ISSN 0973-4562 Volume 13 Number 10 (2018) pp 8249-8271

copy Research India Publications httpwwwripublicationcom

8253

the development of some novel strategiesapproaches for

treating metal poisoning with chelating agents However we

still lack detailed knowledge about clinical studies with pre-

existing or newer chelating agents so as to understand the

mechanism essential for the profitable effects of chelating

drugs We need to look for the optimal dosage and treatment

duration to increase the number of clinical recoveries in case

of humans

ACKNOWLEDGEMENT

This research did not receive any specific grant from funding

agencies in the public commercial or not-for-profit sectors

REFERENCES

[1] Nagajyoti P C Lee K D Sreekanth T V M

2010ldquoHeavy metals occurrence and toxicity for

plants a reviewrdquo Environ Chem Lett8(3) pp 199-

216

[2] Colin V L Villegas L B Abate C M2012

ldquoIndigenous microorganisms as potential

bioremediators for environments contaminated with

heavy metalsrdquoInt Biodeter Biodegr 69(28)

[3] Jayakumar K Jaleel C A2009 ldquoUptake and

accumulation of cobalt in plants a study based on

exogenous cobalt in soybeanrdquoBot Res Int2(3) pp

153-156

[4] Singh S Zacharias M Kalpana S Mishra

S2012 ldquoHeavy metals accumulation and

distribution pattern in different vegetable cropsrdquo J

Environ Chem Ecotoxicol4 (4) pp 75-81

[5] Malik D Singh S Thakur J Singh R K Kaur

A Nijhawan S2014 ldquoHeavy metal pollution of the

Yamuna river an introspectionrdquoInt J Curr Microbiol

Appl Sci3(10) pp 856-863

[6] Barakat M A2011 ldquoNew trends in removing

heavy metals from industrial wastewaterrdquo Arabian J

Chem4(4) pp 361-377

[7] Jomova K Jenisova Z Feszterova M Baros S

Liska J Hudecova D Rhodes CJ and Valko M

2011 ldquoArsenic toxicity oxidative stress and human

diseaserdquo J Appl Toxicol 31(2) pp 95-107

[8] Jolliffe D M1993 ldquoA history of the use of

arsenicals in manrdquo J R Soc Med 86 pp 287

[9] Yang Z Wu Z Liao Y Liao Q Yang W Chai

L2017 ldquoCombination of microbial oxidation and

biogenic schwertmannite immobilization A potential

remediation for highly arsenic contaminated soilrdquo

Chemosphere 181 pp 1-8

[10] Jeyasingh J Philip L2005 ldquoBioremediation of

chromium contaminated soil optimization of

operating parameters under laboratory conditionsrdquo J

Hazard Mater118(1) pp 113-120

[11] Pradhan D Sukla L B Sawyer M Rahman P

K 2017 ldquoRecent bioreduction of hexavalent

chromium in wastewater treatment A reviewrdquo J Ind

Eng Chem 55 pp 1-20

[12] Martin B D Schoenhard J A Sugden K

D 1998 ldquoHypervalent chromium mimics reactive

oxygen species as measured by the oxidant-sensitive

dyes 2 7-dichlorofluorescin and

dihydrorhodaminerdquoChem Res Toxicol11(12)pp

1402-1410

[13] Cefalu W T Hu FB2004 ldquoRole of chromium in

human health and in Diabetesrdquo Diabetes Care27(11)

pp 2741-2751

[14] Dutta A Ghosh S Choudhury J D Mahansaria

R Roy M Ghosh A K Roychowdhury T

Mukherjee J 2017 ldquoIsolation of indigenous

Staphylococcus sciuri from chromium-contaminated

paddy field and its application for reduction of

Cr(VI) in rice plants cultivated in potsrdquo Bioremediat

J 21 pp 30-37

[15] Wedeen R P Qian L F1991 ldquoChromium-

induced kidney diseaserdquo Environ Health Perspect

92 pp 71

[16] Shanker A K Cervantes C Loza-Tavera H

Avudainayagam S 2005 ldquoChromium toxicity in

plantsrdquo Environ Int31(5) pp 739-753

[17] Ruggaber T P Talley J W2006 ldquoEnhancing

bioremediation with enzymatic processes a

reviewrdquoPractice Periodical of Hazardous Toxic and

Radioactive Waste Management 10 pp 73

[18] Shraddha Shekher R Sehgal S Kamthania M

Kumar A2011 ldquoLaccase Microbial Sources

Production Purification and Potential

Biotechnological Applicationsrdquo Enzyme Research

doi1040612011217861

[19] Sheena S Andrew B N Conni G T Sung-Kun

K F2008 ldquoPhytoremediation for Arsenic

Contamination Arsenate Reductaserdquo Undergraduate

Journal of Baylor University 6(1)

[20] Cenek N SvobodovaK ErbanovaP Cajthaml

T Kasinath A Lang E Sasek V2004

ldquoLigninolytic fungi in bioremediation extracellular

enzyme production and degradation raterdquoSoil Biol

Biochem36(10) pp 1545ndash1551

[21] Hofrichter M2002 ldquoReview lignin conversion by

manganese peroxidase (MnP)rdquoEnzyme Microb

Technol30 pp 454ndash466

[22] httpwwwimoainfoHSEenvironmental_databiolo

gyreviews-of molybdoenzymes04-arsenite-

oxidasephp

[23] Thatoi H Das S Mishra J Rath B P Das

N 2014 ldquoBacterial chromate reductase a potential

enzyme for bioremediation of hexavalent chromium

a reviewrdquoJ Environ Manage146 pp 383-399

International Journal of Applied Engineering Research ISSN 0973-4562 Volume 13 Number 10 (2018) pp 8249-8271

copy Research India Publications httpwwwripublicationcom

8252

falls in allowed regions which means the structure is

acceptable and can be used for further analysis

Figure 1 Ramachandran plot (RM) of modeled structure of

JNK protein generated through RAMPAGE server

Docking analysis

The docking results in our study were obtained using two

softwares viz iGemdock and HEX which work on different

algorithms The results of docking (arsenicchromium

compounds with enzymes used in bioremediation of heavy

metals) using iGemdock are described below in table 2 amp 3

From the above table it can be stated that arsenic pentaoxide

binds well with arsenic degrading enzymes and in case of

chromium it is ammonium dichromate that has the highest

binding energy using iGemdock software Chromium

reductase is the only known enzyme for the degradation of

chromium The other two enymes [Gh-ChrR (Y129N) amp Gh-

ChrR (R101A)] are putative chromate reductase from

Gluconaceto bacterhansenii containing Y129N and R101A

substitution

Table 4 amp 5 shows the binding energies of arsenicchromium

compounds with their enzymes using HEX software The

table 4 illustrates that trichloro-arsenic shows good binding

affinity among enzymes of arsenic bioremediation and in case

of chromium it is chromium sulfate which is having highest

binding energy as compared with other compounds

The difference in the result is due to the different algorithms

and result interpretation iGemdock uses Genetic Algorithm

(GA) based on the evolutionary ideas of natural selection and

genetics while HEX uses Spherical Polar Fourier (SPF)

correlations and has built-in graphics to view the results In

addition to this iGemdock is protein ligand docking software

and HEX is protein protein docking software

Ammonium dichromate shows best docking energy among

chromium compounds with JNK protein and pentetic acid is

showing best docking energy as a chelator which is extremely

higher than the docking energy of ammonium dichromate In

combinatorial study the chelators which were showing best

binding were selected for further analysis In case of JNK

protein the chelators Dimercaprol pentetic acid ascorbic acid

and oxalic acid showed highest binding energy independently

in combination with CaNa2EDTA followed by pentetic acid

But the docking of JNK-CaNa2EDTA with CaNa2EDTA

cannot be done as the active sites were already blocked by the

compound itself so CaNa2EDTA was eliminated from the

study Thus pentetic acid gives best result with this

combination (Table 6 to 11)

Also in case of ERK and p38 protein ammonium dichromate

shows best binding energy among all the chromium

compounds The chelators CaNa2EDTA and pentetic acid had

shown good docking score with ERK and p38 protein

respectively The best binding chelators were further studied

for their combinatorial study The complex of ERK with

oxalic acid pentetic acid and ascorbic acid exhibits better

docking score with CaNa2EDTA In complex of ERK with

dimercaprol and CaNa2EDTA showed better result with

pentetic acid

The combination of p38 protein with ascorbic acid

CaNa2EDTA and dimercaprol reveals that pentetic acid has

good binding energy But the combination of p38 with oxalic

acid and pentetic acid shows best result with CaNa2EDTA

(Table 12-22)

For the remediation of arsenic three arsenic compounds and

five chelators were used The compound arsenic pentaoxide

exhibited best results with all the three protein viz JNK ERK

and p38 The best docked result among the chelators was

CaNa2EDTA with JNK p38 and pentetic acid for ERK In

combinational study for arsenic two chelators CaNa2EDTA

and pentetic acid were selected and it was observed that

pentetic acid was not able to show feasible results with any of

the protein except JNK whereas CaNa2EDTA showed good

results with pentetic acid (Table 23 to 30)

Sodium dichromate has shown best docking result with all the

three proteins (JNK ERK and p38) amongst all the ten

compounds In the instance of chelators pentetic acid and

CaNa2EDTA show good results with JNK and p38 and

respectively But in ERK all the chelators showed less binding

energy as compared to chromium compounds (Table 32-36)

CONCLUSION

The above discussion provides an overview about the role of

reactive species in metal-induced toxicity The ldquodirectrdquo

damage may lead to conformational changes of biomolecules

or alteration of specific binding sites On the contrary

ldquoindirectrdquo damage is caused by metal induced formation of

reactive oxygennitrogen species involving hydroxyl radicals

superoxide nitric oxide hydrogen peroxide and endogenous

oxidants Thus there is an emerging need for searching new

approaches for treating heavy metal toxicity Chelation

therapy is one amongst these approaches There are numerous

chelating drugs which have been proposed for the treatment of

metal toxicity but they are known to pose some side effects

ie their binding to essential metals within the system which

significantly reduces their efficiency These facts have led to

International Journal of Applied Engineering Research ISSN 0973-4562 Volume 13 Number 10 (2018) pp 8249-8271

copy Research India Publications httpwwwripublicationcom

8253

the development of some novel strategiesapproaches for

treating metal poisoning with chelating agents However we

still lack detailed knowledge about clinical studies with pre-

existing or newer chelating agents so as to understand the

mechanism essential for the profitable effects of chelating

drugs We need to look for the optimal dosage and treatment

duration to increase the number of clinical recoveries in case

of humans

ACKNOWLEDGEMENT

This research did not receive any specific grant from funding

agencies in the public commercial or not-for-profit sectors

REFERENCES

[1] Nagajyoti P C Lee K D Sreekanth T V M

2010ldquoHeavy metals occurrence and toxicity for

plants a reviewrdquo Environ Chem Lett8(3) pp 199-

216

[2] Colin V L Villegas L B Abate C M2012

ldquoIndigenous microorganisms as potential

bioremediators for environments contaminated with

heavy metalsrdquoInt Biodeter Biodegr 69(28)

[3] Jayakumar K Jaleel C A2009 ldquoUptake and

accumulation of cobalt in plants a study based on

exogenous cobalt in soybeanrdquoBot Res Int2(3) pp

153-156

[4] Singh S Zacharias M Kalpana S Mishra

S2012 ldquoHeavy metals accumulation and

distribution pattern in different vegetable cropsrdquo J

Environ Chem Ecotoxicol4 (4) pp 75-81

[5] Malik D Singh S Thakur J Singh R K Kaur

A Nijhawan S2014 ldquoHeavy metal pollution of the

Yamuna river an introspectionrdquoInt J Curr Microbiol

Appl Sci3(10) pp 856-863

[6] Barakat M A2011 ldquoNew trends in removing

heavy metals from industrial wastewaterrdquo Arabian J

Chem4(4) pp 361-377

[7] Jomova K Jenisova Z Feszterova M Baros S

Liska J Hudecova D Rhodes CJ and Valko M

2011 ldquoArsenic toxicity oxidative stress and human

diseaserdquo J Appl Toxicol 31(2) pp 95-107

[8] Jolliffe D M1993 ldquoA history of the use of

arsenicals in manrdquo J R Soc Med 86 pp 287

[9] Yang Z Wu Z Liao Y Liao Q Yang W Chai

L2017 ldquoCombination of microbial oxidation and

biogenic schwertmannite immobilization A potential

remediation for highly arsenic contaminated soilrdquo

Chemosphere 181 pp 1-8

[10] Jeyasingh J Philip L2005 ldquoBioremediation of

chromium contaminated soil optimization of

operating parameters under laboratory conditionsrdquo J

Hazard Mater118(1) pp 113-120

[11] Pradhan D Sukla L B Sawyer M Rahman P

K 2017 ldquoRecent bioreduction of hexavalent

chromium in wastewater treatment A reviewrdquo J Ind

Eng Chem 55 pp 1-20

[12] Martin B D Schoenhard J A Sugden K

D 1998 ldquoHypervalent chromium mimics reactive

oxygen species as measured by the oxidant-sensitive

dyes 2 7-dichlorofluorescin and

dihydrorhodaminerdquoChem Res Toxicol11(12)pp

1402-1410

[13] Cefalu W T Hu FB2004 ldquoRole of chromium in

human health and in Diabetesrdquo Diabetes Care27(11)

pp 2741-2751

[14] Dutta A Ghosh S Choudhury J D Mahansaria

R Roy M Ghosh A K Roychowdhury T

Mukherjee J 2017 ldquoIsolation of indigenous

Staphylococcus sciuri from chromium-contaminated

paddy field and its application for reduction of

Cr(VI) in rice plants cultivated in potsrdquo Bioremediat

J 21 pp 30-37

[15] Wedeen R P Qian L F1991 ldquoChromium-

induced kidney diseaserdquo Environ Health Perspect

92 pp 71

[16] Shanker A K Cervantes C Loza-Tavera H

Avudainayagam S 2005 ldquoChromium toxicity in

plantsrdquo Environ Int31(5) pp 739-753

[17] Ruggaber T P Talley J W2006 ldquoEnhancing

bioremediation with enzymatic processes a

reviewrdquoPractice Periodical of Hazardous Toxic and

Radioactive Waste Management 10 pp 73

[18] Shraddha Shekher R Sehgal S Kamthania M

Kumar A2011 ldquoLaccase Microbial Sources

Production Purification and Potential

Biotechnological Applicationsrdquo Enzyme Research

doi1040612011217861

[19] Sheena S Andrew B N Conni G T Sung-Kun

K F2008 ldquoPhytoremediation for Arsenic

Contamination Arsenate Reductaserdquo Undergraduate

Journal of Baylor University 6(1)

[20] Cenek N SvobodovaK ErbanovaP Cajthaml

T Kasinath A Lang E Sasek V2004

ldquoLigninolytic fungi in bioremediation extracellular

enzyme production and degradation raterdquoSoil Biol

Biochem36(10) pp 1545ndash1551

[21] Hofrichter M2002 ldquoReview lignin conversion by

manganese peroxidase (MnP)rdquoEnzyme Microb

Technol30 pp 454ndash466

[22] httpwwwimoainfoHSEenvironmental_databiolo

gyreviews-of molybdoenzymes04-arsenite-

oxidasephp

[23] Thatoi H Das S Mishra J Rath B P Das

N 2014 ldquoBacterial chromate reductase a potential

enzyme for bioremediation of hexavalent chromium

a reviewrdquoJ Environ Manage146 pp 383-399

International Journal of Applied Engineering Research ISSN 0973-4562 Volume 13 Number 10 (2018) pp 8249-8271

copy Research India Publications httpwwwripublicationcom

8253

the development of some novel strategiesapproaches for

treating metal poisoning with chelating agents However we

still lack detailed knowledge about clinical studies with pre-

existing or newer chelating agents so as to understand the

mechanism essential for the profitable effects of chelating

drugs We need to look for the optimal dosage and treatment

duration to increase the number of clinical recoveries in case

of humans

ACKNOWLEDGEMENT

This research did not receive any specific grant from funding

agencies in the public commercial or not-for-profit sectors

REFERENCES

[1] Nagajyoti P C Lee K D Sreekanth T V M

2010ldquoHeavy metals occurrence and toxicity for

plants a reviewrdquo Environ Chem Lett8(3) pp 199-

216

[2] Colin V L Villegas L B Abate C M2012

ldquoIndigenous microorganisms as potential

bioremediators for environments contaminated with

heavy metalsrdquoInt Biodeter Biodegr 69(28)

[3] Jayakumar K Jaleel C A2009 ldquoUptake and

accumulation of cobalt in plants a study based on

exogenous cobalt in soybeanrdquoBot Res Int2(3) pp

153-156

[4] Singh S Zacharias M Kalpana S Mishra

S2012 ldquoHeavy metals accumulation and

distribution pattern in different vegetable cropsrdquo J

Environ Chem Ecotoxicol4 (4) pp 75-81

[5] Malik D Singh S Thakur J Singh R K Kaur

A Nijhawan S2014 ldquoHeavy metal pollution of the

Yamuna river an introspectionrdquoInt J Curr Microbiol

Appl Sci3(10) pp 856-863

[6] Barakat M A2011 ldquoNew trends in removing

heavy metals from industrial wastewaterrdquo Arabian J

Chem4(4) pp 361-377

[7] Jomova K Jenisova Z Feszterova M Baros S

Liska J Hudecova D Rhodes CJ and Valko M

2011 ldquoArsenic toxicity oxidative stress and human

diseaserdquo J Appl Toxicol 31(2) pp 95-107

[8] Jolliffe D M1993 ldquoA history of the use of

arsenicals in manrdquo J R Soc Med 86 pp 287

[9] Yang Z Wu Z Liao Y Liao Q Yang W Chai

L2017 ldquoCombination of microbial oxidation and

biogenic schwertmannite immobilization A potential

remediation for highly arsenic contaminated soilrdquo

Chemosphere 181 pp 1-8

[10] Jeyasingh J Philip L2005 ldquoBioremediation of

chromium contaminated soil optimization of

operating parameters under laboratory conditionsrdquo J

Hazard Mater118(1) pp 113-120

[11] Pradhan D Sukla L B Sawyer M Rahman P

K 2017 ldquoRecent bioreduction of hexavalent

chromium in wastewater treatment A reviewrdquo J Ind

Eng Chem 55 pp 1-20

[12] Martin B D Schoenhard J A Sugden K

D 1998 ldquoHypervalent chromium mimics reactive

oxygen species as measured by the oxidant-sensitive

dyes 2 7-dichlorofluorescin and

dihydrorhodaminerdquoChem Res Toxicol11(12)pp

1402-1410

[13] Cefalu W T Hu FB2004 ldquoRole of chromium in

human health and in Diabetesrdquo Diabetes Care27(11)

pp 2741-2751

[14] Dutta A Ghosh S Choudhury J D Mahansaria

R Roy M Ghosh A K Roychowdhury T

Mukherjee J 2017 ldquoIsolation of indigenous

Staphylococcus sciuri from chromium-contaminated

paddy field and its application for reduction of

Cr(VI) in rice plants cultivated in potsrdquo Bioremediat

J 21 pp 30-37

[15] Wedeen R P Qian L F1991 ldquoChromium-

induced kidney diseaserdquo Environ Health Perspect

92 pp 71

[16] Shanker A K Cervantes C Loza-Tavera H

Avudainayagam S 2005 ldquoChromium toxicity in

plantsrdquo Environ Int31(5) pp 739-753

[17] Ruggaber T P Talley J W2006 ldquoEnhancing

bioremediation with enzymatic processes a

reviewrdquoPractice Periodical of Hazardous Toxic and

Radioactive Waste Management 10 pp 73

[18] Shraddha Shekher R Sehgal S Kamthania M

Kumar A2011 ldquoLaccase Microbial Sources

Production Purification and Potential

Biotechnological Applicationsrdquo Enzyme Research

doi1040612011217861

[19] Sheena S Andrew B N Conni G T Sung-Kun

K F2008 ldquoPhytoremediation for Arsenic

Contamination Arsenate Reductaserdquo Undergraduate

Journal of Baylor University 6(1)

[20] Cenek N SvobodovaK ErbanovaP Cajthaml

T Kasinath A Lang E Sasek V2004

ldquoLigninolytic fungi in bioremediation extracellular

enzyme production and degradation raterdquoSoil Biol

Biochem36(10) pp 1545ndash1551

[21] Hofrichter M2002 ldquoReview lignin conversion by

manganese peroxidase (MnP)rdquoEnzyme Microb

Technol30 pp 454ndash466

[22] httpwwwimoainfoHSEenvironmental_databiolo

gyreviews-of molybdoenzymes04-arsenite-

oxidasephp

[23] Thatoi H Das S Mishra J Rath B P Das

N 2014 ldquoBacterial chromate reductase a potential

enzyme for bioremediation of hexavalent chromium

a reviewrdquoJ Environ Manage146 pp 383-399

International Journal of Applied Engineering Research ISSN 0973-4562 Volume 13 Number 10 (2018) pp 8249-8271

copy Research India Publications httpwwwripublicationcom

8254

[24] Whitmarsh A J Davis R J1998 ldquoStructural

organization of MAP-kinase signaling modules by

scaffold proteins in yeast and mammalsrdquoTrends

Biochem Sci 23(12) pp 481-485

[25] Schaeffer H J Weber M J1999 ldquoMitogen-

activated protein kinases specific messages from

ubiquitous messengersrdquo Mol Cell Biol19(4) pp

2435-2444

[26] Pearson G Robinson F Beers Gibson T Xu

BE Karandikar M Berman K and Cobb MH

2001 ldquoMitogen-activated protein (MAP) kinase

pathways regulation and physiological

functionsrdquo Endocr Rev22(2) pp 153-183

[27] Tessier D M Pascal L E2006 ldquoActivation of

MAP kinases by hexavalent chromium manganese

and nickel in human lung epithelial cellsrdquo Toxicol

Lett167(2) pp 114-121

[28] Kim D Dai J Park YH Fai LY Wang L

Pratheeshkumar P Son YO Kondo K Xu M

Luo J and Shi X 2016 ldquoActivation of

EGFRp38HIF-1α is pivotal for angiogenesis and

tumorigenesis of malignantly transformed cells

induced by hexavalent chromiumrdquoJ Biol

ChemM116

[29] Jing L Anning L2005 ldquoRole of JNK activation in

apoptosis a double-edged swordrdquoCell Res15(1) pp

36-42

[30] Flora S J S Pachauri V2010 ldquoChelation in metal

intoxicationrdquo Int J Environ Res Public Health7(7)

pp 2745-2788

[31] Ellis E N Brouhard B H Lynch R E Dawson

E B Tisdell R Nichols M M Ramirez F 1982

ldquoEffects of hemodialysis and dimercaprol in acute

dichromate poisoningrdquo J Toxicol19(3) pp 249-258

[32] Muumlckter H Lieb B Reich F X Hunder G

Walther U Fichtl B1997 ldquoAre we ready to

replace dimercaprol (BAL) as an arsenic antidoterdquo

Hum Exp Toxicol 1G 460

[33] Resende F A de Oliveira A P S de Camargo M

S Vilegas W Varanda E A 2014 ldquoA

Evaluation of estrogenic potential of flavonoids

using a recombinant yeast strain and McF 7BUS cell

proliferation assayrdquo Plos One 813(1) pp 216

[34] Anderson R A Bryden N A Waters R1999

ldquoEDTA chelation therapy does not selectively

increase chromium lossesrdquo Biol Trace Elem

Res70(3)pp 265-272

[35] Smith S W2013 ldquoThe role of chelation in the

treatment of other metal poisoningsrdquo J Med

Toxicol9(4) pp 355

[36] Blanusa M Varnai V M Piasek M Kostial

K 2005 ldquoChelators as antidotes of metal toxicity

therapeutic and experimental aspectsrdquo Curr Med

Chem12(23) pp 2771-2794

[37] DAgostini F Balansky R M Camoirano A De

Flora S 2000 ldquoInteractions between

N‐acetylcysteine and ascorbic acid in modulating

mutagenesis and carcinogenesisrdquo Int J Cancer 88

702

[38] Whitmarsh A J Davis R J1998 ldquoStructural

organization of MAP-kinase signaling modules by

scaffold proteins in yeast and mammalsrdquoTrends

Biochem Sci 23(12) pp 481-5

[39] Shi H Hudson L G Liu K J 2004

ldquoOxidative stress and apoptosis in metal ion-

induced carcinogenesisrdquo Free Radic Biol

Med37(5) pp 582-593

[40] Flora S J S Mittal M Mehta A2008 ldquoHeavy

metal induced oxidative stress amp itrsquos possible

reversal by chelation therapyrdquo Indian J Med Res

128(4) pp 501

[41] Kim D Dai J Park YH Fai LY Wang L

Pratheeshkumar P Son YO Kondo K Xu M

Luo J Shi X 2016 ldquoActivation of

EGFRp38HIF-1α is pivotal for angiogenesis and

tumorigenesis of malignantly transformed cells

induced by hexavalent chromiumrdquoJ Biol Chem

M116

International Journal of Applied Engineering Research ISSN 0973-4562 Volume 13 Number 10 (2018) pp 8249-8271

copy Research India Publications httpwwwripublicationcom

8255

TABLES

Table 1 Major sources and effects of some heavy metals on human health [5 6]

Heavy

Metal

MCL

(mgL)

Major Sources Effect on Human Health

Lead 006 Paint industries Pesticide Battery manufacturing Crystal

Glass Preparation

Learning disability mental retardation

Arsenic 005 Textile electrical wood and wood products paper

manufacturing units

Skin diseases Visceral cancers vascular

disease

Mercury 000003 Pharmaceuticals and electronics thermal power plants Rheumatoid Arthritis kidney problems

diseases of circulatory and nervous systems

Nickel 020 Stainless Steel manufacturing industries Electroplating

factory discharge

Neurotoxic Carcinogenic and

Genotoxic agent Nickel Dermatitis

Cadmium 001 Electroplating factory Cd-Ni Batteries preparation Control

Rods Shields within Nuclear Reactors Television

Phosphors

Kidney and Liver diseases Renal

Dysfunction Gastrointestinal Damage

Chromium 005 Mines Electroplating leather tanning industrial coolants Gastrointestinal Hepatic Renal

Neuronal Damage

Table 2 Results of arsenic enzymes with their compounds using iGemdock

S No Receptor (Enzyme) Ligand (Salt of heavy metals) Energy VDW HBond Elec

1 Laccase

Arsenic Pentaoxide -3912 -1645 -2268 0

Trichloro Arsenic -1952 -1952 0 0

Arsenite -312 -1021 -2099 0

2 Arsenate Reductase Arsenic Pentaoxide -6592 -2072 -4515 0

Trichloro Arsenic -2196 -2196 0 0

Arsenite -5187 -1697 -349 0

3 Manganese Peroxidase Arsenic Pentaoxide -5481 -2366 -3115 0

Trichloro Arsenic -2697 -2697 0 0

Arsenite -4281 -1729 -2552 0

4 Lignin Peroxidase Arsenic Pentaoxide -5814 -3313 -25 0

Trichloro Arsenic -2554 -2554 0 0

Arsenite -4269 -1457 -2811 0

5 Gamma-glutamylcysteine

synthetase

Arsenic Pentaoxide -5052 -3304 -1748 0

Trichloro Arsenic -2379 -2379 0 0

Arsenite -3641 -1541 -21 0

Table 3 Results of enzymes of chromium with their compounds using iGemdock

S No Receptor Ligand Energy VDW HBond Elec

1

Chromium Reductase

Chromium Phosphate -6362 -2877 -3485 0

Pottasium Dichromate -689 -2682 -4207 0

Dichromium oxide -4666 -2541 -2125 0

Chromium Sulfate -3896 -1324 -2572 0

Chromium Potassium Sulfate -7789 -3444 -4345 0

Chromium Acetate -6424 -4069 -2355 0

Ammonium Dichromate -9585 -6267 -3596 0

International Journal of Applied Engineering Research ISSN 0973-4562 Volume 13 Number 10 (2018) pp 8249-8271

copy Research India Publications httpwwwripublicationcom

8256

S No Receptor Ligand Energy VDW HBond Elec

Calcium Chromate -7263 -3139 -4124 0

Chromium Trioxide -5642 -2698 -2943 0

Lead Chromate -7263 -3144 -4118 0

Pottasium Chromate -7222 -4038 -3183 0

Sodium Chromate -7218 -4039 -3179 0

Sodium Dichromate -1422 -679 -7421 0

Strontium Chromate -7262 -3139 -4122 0

Zinc Chromate -7263 -3144 -4119 0

EDTA -5318 -4259 -842 -2163

2

Gh-ChrR (Y129N)

Chromium Phosphate -5827 -2805 -3022

0

Pottasium Dichromate -6567 -3183 -3384 0

Dichromium oxide -4665 -2297 -2368 0

Chromium Sulfate -2516 -1113 -1403 0

Chromium Potassium Sulfate -7988 -3209 -4779 0

Chromium Acetate -7314 -3442 -3872 0

Ammonium Dichromate -9618 -4918 -4699 0

Calcium Chromate -7239 -3158 -4081 0

Chromium Trioxide -54 -2121 -3279 0

Lead Chromate -7239 -3144 -4095 0

Pottasium Chromate -6695 -311 -3569 0

Sodium Chromate -6689 -311 -3579 0

Sodium Dichromate -185 -185 0 0

Strontium Chromate -7239 -3151 -4089 0

Zinc Chromate -7236 -3136 -41 0

3

Gh-ChrR (R101A)

Chromium Phosphate -5959 -2859 -3101 0

Pottasium Dichromate -6696 -3085 -361 0

Dichromium oxide -451 -2231 -2278 0

Chromium Sulfate -68 647 -1326 0

Chromium Potassium Sulfate -8143 -3517 -4626 0

Chromium Acetate -4944 -3698 -1246 0

Ammonium Dichromate -9091 -4487 -4604 0

Calcium Chromate -6938 -2985 -3953 0

Chromium Trioxide -5241 -2031 -321 0

Lead Chromate -694 -2985 -3955 0

Pottasium Chromate -637 -3453 -2917 0

Sodium Chromate -6369 -3492 -2877 0

Sodium Dichromate -3539 -2781 -758 0

Strontium Chromate -6938 -2951 -3988 0

Zinc Chromate -6939 -2942 -3997 0

EDTA -5803 -3682 -2096 -025

International Journal of Applied Engineering Research ISSN 0973-4562 Volume 13 Number 10 (2018) pp 8249-8271

copy Research India Publications httpwwwripublicationcom

8257

Table 4 Results of Arsenic enzymes with their compounds using HEX

S No Receptor (Enzyme) Ligand (Salt of heavy metals) E total E shape E force E air Bmp Rms

1 Laccase Arsenic Pentaoxide -1177 -1177 00 00 -1 -100

Trichloro Arsenic -1245 -1245 00 00 -1 -100

Arsenite -984 -984 00 00 -1 -100

2 Arsenate Reductase Arsenic Pentaoxide -1181 -1181 00 00 -1 -100

Trichloro Arsenic -1264 -1264 00 00 -1 -100

Arsenite -1059 -1059 00 00 -1 -100

3 Manganese Peroxidase Arsenic Pentaoxide -1309 -1309 00 00 -1 -100

Trichloro Arsenic -1310 -1310 00 00 -1 -100

Arsenite -1034 -1034 00 00 -1 -100

4 Lignin Peroxidase Arsenic Pentaoxide -472 -472 00 00 -1 -100

Trichloro Arsenic -349 -349 00 00 -1 -100

Arsenite -414 -414 00 00 -1 -100

5 Gamma-glutamylcysteine

synthetase

Arsenic Pentaoxide -405 -405 00 00 -1 -100

Trichloro Arsenic -250 -250 00 00 -1 -100

Arsenite -292 -292 00 00 -1 -100

Table 5 Results of Chromium enzymes with their compounds using HEX

S No Receptor Ligand Etotal Eshape Eforce Eair BMP RMS

1

Chromium Reductase

Chromium Phosphate -1221 -1221 00 00 -1 -10

Potassium Dichromate -2200 -2200 00 00 -1 -10

Dichromium oxide -1082 -1082 00 00 -1 -10

Chromium Sulfate -2286 -2286 00 00 -1 -10

Chromium Potassium Sulfate -2209 -2209 00 00 -1 -10

Chromium Acetate -2096 -2096 00 00 -1 -10

Ammonium Dichromate -1287 -1287 00 00 -1 -10

Calcium Chromate -1146 -1146 00 00 -1 -10

Chromium Trioxide -962 -962 00 00 -1 -10

Lead Chromate -1176 -1176 00 00 -1 -10

Pottasium Chromate -1248 -1248 00 00 -1 -10

Sodium Chromate -1484 -1484 00 00 -1 -10

Sodium Dichromate -1668 -1668 00 00 -1 -10

Strontium Chromate -1139 -1139 00 00 -1 -10

Zinc Chromate -1028 -1028 00 00 -1 -10

2 Gh-ChrR (Y129N) Chromium Phosphate -407 -407 00 00 -1 -10

Pottasium Dichromate -640 -640 00 00 -1 -10

Dichromium oxide -96 -96 00 00 -1 -10

Chromium Sulfate -1273 -1273 00 00 -1 -10

Chromium Potassium Sulfate -661 -661 00 00 -1 -10

Chromium Acetate -654 -654 00 00 -1 -10

Ammonium Dichromate -105 -105 00 00 -1 -10

Calcium Chromate -222 -222 00 00 -1 -10

Chromium Trioxide -155 -155 00 00 -1 -10

Lead Chromate -267 -267 00 00 -1 -10

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S No Receptor Ligand Etotal Eshape Eforce Eair BMP RMS

Pottasium Chromate -269 -269 00 00 -1 -10

Sodium Chromate -229 -229 00 00 -1 -10

Sodium Dichromate -250 -250 00 00 -1 -10

Strontium Chromate -265 -265 00 00 -1 -10

Zinc Chromate -223 -223 00 00 -1 -10

3 Gh-ChrR (R101A) Chromium Phosphate -1084 -1084 00 00 -1 -10

Pottasium Dichromate -1852 -1852 00 00 -1 -10

Dichromium oxide -472 -472 00 00 -1 -10

Chromium Sulfate -2132 -2132 00 00 -1 -10

Chromium Potassium Sulfate -1918 -1918 00 00 -1 -10

Chromium Acetate -1949 -1949 00 00 -1 -10

Ammonium Dichromate -993 -993 00 00 -1 -10

Calcium Chromate -793 -793 00 00 -1 -10

Chromium Trioxide -549 -549 00 00 -1 -10

Lead Chromate -752 -752 00 00 -1 -10

Pottasium Chromate -792 -792 00 00 -1 -10

Sodium Chromate -844 -844 00 00 -1 -10

Sodium Dichromate -1004 -1004 00 00 -1 -10

Strontium Chromate -727 -727 00 00 -1 -10

Zinc Chromate -531 -531 00 00 -1 -10

Tables 6 Docking of protein (JNK) and Chromium chelators using iGemdock

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8082 -4956 -3126

Calcium chromate -6068 -3059 -3009

Chromium Trioxide -4412 -3155 -1257

Lead chromate -6072 -3076 -2997

Potassium Chromate -5967 -3062 -2905

Potassium dichromate -214 -1647 -493

Sodium chromate -6040 -3175 -2864

Sodium dichromate -2227 -1593 -6350

Strontium dichromate -605 -2978 -3072

Zinc chromate -5916 -4225 -1691

NAC -7399 -5612 -1678

EDTA -465 -208 -257

CaNa2 EDTA 309 5735 -1248

Ascorbic acid -8711 -6213 -2499

Dimercaprol -4629 -3391 -1238

DMSA -7995 -5288 -2123

DMPS -7247 -7975 -2272

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Tables 7 Docking of protein (JNK+Dimercaprol) and Chromium chelators using iGemdock

Interaction with

JNK+Dimercaprol

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -8122 -4898 -3224

Calcium Chromate -3237 -1832 -1405

Chromium trioxide -4412 -3141 -1271

Lead Chromate -6066 -3078 -2988

Potassium chromate -5963 -382 -213

Potasium dichromate -1682 -693 -988

Sodium Chromate -5982 -3838 -2144

Sodium dichromate -64 -255 -386

Strontium dichromate -6031 -2823 -3208

Zinc chromate -6072 -3024 -3048

NAC -7653 -5303 -2395

EDTA -4937 -3107 -1618

CaNa2 EDTA -23713 -20535 -401

Ascorbic Acid 7694 7913 -219

Dimercaprol -4644 -3359 -1284

DMSA -7999 -5254 -2162

DMPS -7195 -4858 -2337

Pentetic acid -13028 -10194 -2192

Citric acid -139 042 087

Oxalic Acid -6002 -332 -2782

Tables 8 Docking of protein (JNK+ pentetic acid) and Chromium chelators using iGemdock

Interaction with

JNK+penteteic acid

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -7863 -5029 -2834

Calcium Chromate -934 361 -1295

Chromium trioxide -4411 -3148 -1263

Lead Chromate -6066 -3017 -3049

Potassium chromate -5989 -3845 -2144

Potasium dichromate -2353 -13 -1053

Sodium Chromate -5984 -3417 -2167

Sodium dichromate -1341 -1341 0

Strontium dichromate -5907 -4023 -1884

Zinc chromate -6051 -3062 -2989

NAC -7241 -5415 -1712

EDTA 5468 6538 -107

CaNa2 EDTA -23713 -20501 -4044

Ascorbic Acid -481 -3436 -1374

Dimercaprol -4662 -3383 -126

DMSA -8004 -5259 -2163

DMPS -7251 -4959 -2292

Pentetic acid -13831 -10828 -2442

Citric acid -4498 -4099 -423

Oxalic Acid -6113 -2151 -3361

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Tables 9 Docking of protein (JNK+ ascorbic acid) and Chromium chelators using iGemdock

Interaction with

JNK+ascorbic acid

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8005 -4418 -3587

Calcium Chromate -2283 -2283 0

Chromium trioxide -4409 -3178 -1232

Lead Chromate -6004 -3035 -2969

Potassium chromate -597 -3846 -2162

Potasium dichromate -1016 889 -1904

Sodium Chromate -5973 -3811 -2162

Sodium dichromate -2168 -2168 0

Strontium dichromate -6047 -303 -3017

Zinc chromate -5936 -4265 -167

NAC -732 -4667 -2547

EDTA 20936 22301 -1306

CaNa2 EDTA -23713 -20506 -404

Ascorbic acid -1964 -1319 -645

Dimercaprol -4441 -3046 -1306

DMSA -7999 -5222 -2194

DMPS -7491 -513 -2361

Pentetic acid -130 -10232 -2184

Citric acid -2334 -2099 0

Oxalic Acid -7785 -1408 -5077

Tables 10 Docking of protein (JNK+ oxalic acid) and chromium chelators using iGemdock

Interaction with

JNK+OXALIC acid

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8122 -4895 -3227

Calcium Chromate -2162 -954 -1208

Chromium trioxide -441 -3157 -1253

Lead Chromate -590 3734 -2165

Potassium chromate -6061 -3102 -2951

Potassium dichromate -1543 324 -1867

Sodium Chromate -6061 -3147 -2914

Sodium dichromate -30 -30 0

Strontium dichromate -5935 -4236 -1699

Zinc chromate -5879 -3803 -2076

NAC -7354 -4324 -2882

EDTA 11129 9519 1901

CaNa2 EDTA -23714 -20521 -4025

Ascorbic acid 345 671 -326

Dimercaprol -4415 -3027 -1388

DMSA -7986 -5218 -2185

DMPS -7134 -4587 -2548

Pentetic acid -13467 -10757 -2217

Citric acid -3142 -2054 -476

Oxalic Acid -7784 -1405 -5079

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Table 11 Docking of protein (JNK+ CaNa2EDTA) and Chromium chelators using iGemdock

Interaction with

JNK+CaNa2EDTA

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8041 -4772 -3269

Calcium Chromate -1542 -547 -995

Chromium trioxide -4414 -3153 -1261

Lead Chromate -6035 -2799 -3236

Potassium chromate -5976 -382 -2157

Potasium dichromate 1955 3119 -1165

Sodium Chromate -6038 -308 -2958

Sodium dichromate -2824 -2824 0

Strontium dichromate -589 -4062 -1828

Zinc chromate -5893 -3723 -2169

NAC -7917 -5388 -2444

EDTA 56 246 -314

CaNa2 EDTA -23714 -20525 -4021

Ascorbic acid -1111 -104 -1007

Dimercaprol -4644 -3375 -1258

DMSA -7976 -5259 -2137

DMPS -7239 -502 -2137

Pentetic acid -1383 -10755 -2508

Citric acid -037 5 -613

Oxalic Acid -7785 -141 -5076

Table 12 Docking of protein (ERK) and Chromium chelators using iGemdock

Interaction with

ERK

(1ERKPDB)

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -7883 -6175 -1707

Calcium Chromate -6013 -4623 -139

Chromium trioxide -4634 -2053 -2581

Lead Chromate -313 -1735 -577

Potassium chromate -416 -416 0

Potasium dichromate -3149 -2584 -565

Sodium Chromate -6228 -3191 -3038

Sodium dichromate -182 -182 0

Strontium dichromate -5537 -1868 -3669

Zinc chromate -6015 -4631 -1385

NAC 2793 3835 -1009

EDTA -3142 -2941 -065

CaNa2 EDTA -12011 -5554 -5278

Ascorbic Acid -8458 -5697 -2762

Dimercaprol -4661 -3942 -699

DMSA -7417 -6045 -1368

DMPS -1514 0 0

Pentetic acid -11965 -7876 -32226

Citric acid 519 555 523

Oxalic Acid -6236 -233 -3606

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Table 13 Docking of protein (ERK+ pentetic acid) and Chromium chelators using iGemdock

Interaction with ERK

complex (1ERK+pentetic

acid)

S No Chromium Compound amp

Chelators

Energy VDW H bond

Ammonium dichromate -7882 -5197 -2685

Calcium Chromate -98 318 -662

Chromium trioxide -4624 -202 -2604

Lead Chromate -5999 -4599 -14

Potassium chromate -6227 -3189 -3039

Potasium dichromate -1022 -1244 222

Sodium Chromate -6227 -3189 -3039

Sodium dichromate -2814 -2098 -7616

Strontium dichromate -5649 -2554 -3095

Zinc chromate -5996 -4624 -1372

NAC -8226 -6816 -1459

EDTA -1456 109 -1027

CaNa2 EDTA -20005 -18189 -1816

Ascorbic acid -2764 -2064 -7

Dimercaprol -4495 -365 -85

DMSA -7237 -581 -1391

DMPS -7651 -6045 -1606

Pentetic acid -1155 -7461 -3018

Citric acid -2484 -1157 -447

Oxalic Acid -6134 -3589 -2545

Table 14Docking of protein (ERK+ ascorbic acid) and Chromium chelators using iGemdock

Interaction with ERK complex

(1erk+ASCORBIC ACID)

S

No

Chromium Compound amp

Chelators

Energy VDW H

bond

Ammonium dichromate -7883 -5218 -2665

Calcium Chromate 1143 2282 -1139

Chromium trioxide -4435 -3403 -1032

Lead Chromate -6006 -4606 -14

Potassium chromate -5962 -4613 -1349

Potasium dichromate -2855 -2855 0

Sodium Chromate -6224 -3211 -3014

Sodium dichromate -4066 -3534 -532

Strontium dichromate -5956 -4351 -1605

Zinc chromate -5956 -4351 -1605

NAC -7935 -6334 -16

EDTA 16157 15346 1306

CaNa2 EDTA -19928 -17378 -255

Ascorbic acid -554 339 -894

Dimercaprol -4331 -3631 -7

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DMSA -7489 -6234 -125

DMPS -7484 -6234 -125

Pentetic acid -124 -8082 -3491

Citric acid -3156 -2876 -162

Table 15 Docking of protein (ERK+ oxalic acid) and Chromium chelators using iGemdock

Interaction with ERK complex

(1erk+oxalic acid)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -403 098 305

Calcium Chromate 1533 -101 -523

Chromium trioxide -4174 -3055 -1119

Lead Chromate -5997 -4615 -1383

Potassium chromate -6208 -3176 -3032

Potassium dichromate -2164 -118 -983

Sodium Chromate -6023 -4473 -155

Sodium dichromate -37 1109 -1478

Strontium dichromate -6028 -4629 1399

Zinc chromate 6025 -4626 -1399

NAC -6852 -4831 -202

EDTA -2206 -122 -111

CaNa2 EDTA -20573 -18141 -2432

Ascorbic acid -409 098 -305

Dimercaprol -4406 -3619 -787

DMSA -4702 -5949 -1448

DMPS -7485 -6244 -124

Pentetic acid -12386 -8101 -3462

Citric acid 1611 2411 -951

Oxalic Acid -6374 -2514 -386

Table 16 Docking of protein (ERK+ CaNa2EDTA ) and Chromium chelators using iGemdock

Interaction with ERK complex

(1ERK+CaNa2EDTA)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -7887 -5191 -2636

Calcium Chromate -522 -1184 662

Chromium trioxide -4486 -3436 -105

Lead Chromate -6016 -4621 -1395

Potassium chromate -6223 -316 -3063

Potassium dichromate -647 -367 -28

Sodium Chromate -6231 -3216 -3015

Sodium dichromate -1231 1762 -2993

Strontium dichromate -5889 -2889 -2999

Zinc chromate -5963 -4563 -14

NAC -8033 -6505 -1528

EDTA 5419 697 -1249

CaNa2 EDTA -20216 -18332 -1884

Ascorbic acid -522 -1184 662

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Dimercaprol -4634 -3934 -7

DMSA -7122 -4415 -2362

DMPS -7483 -624 -1243

Pentetic acid -11966 -7884 -3202

Citric acid -4752 -4368 0

Oxalic Acid -6188 -1988 -42

Table 17 Docking of protein (p38) and Chromium chelators using iGemdock

Interaction with p38

(1CM8PDB)

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8777 -2025 -6752

Calcium Chromate -5536 -1036 -45

Chromium trioxide -4977 -2323 -2654

Lead Chromate -2162 -1809 -353

Potassium chromate -2295 -699 -1596

Potassium dichromate -002 -215 -213

Sodium Chromate -6005 -3905 0

Sodium dichromate -3052 -3052 0

Strontium dichromate -5848 -1506 -4342

Zinc chromate -5802 -2769 -3033

NAC -2481 -2252 -261

EDTA 717 992 -211

CaNa2 EDTA -5543 -5543 0

Ascorbic acid -8328 -5554 -2774

Dimercaprol -4183 -308 -1103

DMSA 215 1578 -1306

DMPS 2179 1063 11161

Pentetic acid -13594 -6098 -5487

Citric acid 376 -1556 -281

Oxalic Acid -869 123 -6863

Table 18 Docking of protein (p38+pentetic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + pentetic acid CaNa2EDTA -107785 -103145 0

Dimercaprol -419529 -326948 -925811

DMPS -22939 -22939 0

DMSA -771224 -27348 -350675

Ascorbic Acid -833929 -558692 -275237

Ammonium Dichromate -8686 -307137 -561463

Calcium Chromate -554359 -245877 -308482

Chromium Trioxide -444463 -123024 -321439

EDTA 476294 58652 -424288

Lead Chromate -554777 -24525 -309526

NAC -455641 22113 -851623

Potassium Chromate -604149 -394392 -209757

Potassium Dichromate -386133 -209309 -176824

Sodium Chromate -600969 -394303 -206667

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Sodium Dichromate 158287 158287 0

Strontium Chromate -580203 -153466 -426737

Zinc Chromate -587035 -149727 -437308

Oxalic Acid -843359 -299931 -543428

Citric Acid -277511 -130475 -887487

Pentetic Acid -12715 -657513 -409508

Table 19 Docking of protein (p38+ascorbic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + ascorbic acid CaNa2EDTA -552515 -552515 0

Dimercaprol -4102 -34037 -698302

DMPS -253021 -209491 -435298

DMSA -262783 -119413 -175942

Ascorbic Acid -802023 -6209 -181124

Ammonium Dichromate -873531 -319626 -553905

Calcium Chromate -572307 -283614 -288694

Chromium Trioxide -480978 -187094 -293885

EDTA 478337 451106 0863976

Lead Chromate -570902 -249848 -321054

NAC -2499 -224254 -320016

Potassium Chromate -604464 -395626 -208837

Potassium Dichromate -251016 -302943 0519266

Sodium Chromate -604487 -394487 -21

Sodium Dichromate -319878 -264535 -553423

Strontium Chromate -565178 -296697 -268481

Zinc Chromate -56384 -150357 -413482

Oxalic Acid -843349 -301709 -54164

Citric Acid -522187 -245506 -144289

Pentetic Acid -115815 -9522 -176548

Table 20 Docking of protein (p38+oxalic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + oxalic acid CaNa2EDTA -149731 -153167 0

Dimercaprol -419328 -309349 -109979

DMPS -187227 -121285 -659414

DMSA -391809 -264306 -986109

Ascorbic Acid -836065 -555787 -280279

Ammonium Dichromate -862373 -316897 -545477

Calcium Chromate -564483 -293374 -271109

Chromium Trioxide -486079 -215768 -270311

EDTA 354497 937581 -595682

Lead Chromate -554161 -248147 -306014

NAC 60297 63797 -35

Potassium Chromate -603304 -395487 -207817

Potassium Dichromate -842616 0154439 -85806

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Sodium Chromate -602941 -393577 -209365

Sodium Dichromate 208355 339175 -13082

Strontium Chromate -585022 -148232 -43679

Zinc Chromate -552619 -175496 -377122

Oxalic Acid -835422 -290957 -544465

Citric Acid 177157 754635 125058

Pentetic Acid -124389 -715684 -402151

Table 21 Docking of Protein (1cm8+CaNa2EDTA) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + CaNa2EDTA CaNa2EDTA -930812 -472089 -479911

Dimercaprol -39394 -338471 -554695

DMPS 266134 205531 606023

DMSA -92833 -353062 -689857

Ascorbic Acid -841032 -328199 -512833

Ammonium Dichromate -87746 -199707 -677753

Calcium Chromate -57682 -146278 -430542

Chromium Trioxide -483781 -205049 -278732

EDTA -317645 -194949 -133003

Lead Chromate -585776 -151438 -434338

NAC -31914 -305862 -167132

Potassium Chromate -604323 -394323 -21

Potassium Dichromate 279196 300283 -210865

Sodium Chromate -604404 -394996 -209408

Sodium Dichromate -228792 -122196 -106596

Strontium Chromate -576463 -154799 -421664

Zinc Chromate -580112 -15419 -425921

Oxalic Acid -829793 -381892 -447901

Citric Acid 0268638 -609665 -481507

Pentetic Acid -132066 -666871 -451708

Table 22 Docking of protein (1cm8+dimercaprol) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + dimercaprol CaNa2EDTA -881159 -925581 0

Dimercaprol -41031 -320725 -895855

DMPS 200459 263478 -630185

DMSA -224194 -227644 -405143

Ascorbic Acid -80522 -621871 -183349

Ammonium Dichromate -789765 -529891 -259873

Calcium Chromate -576981 -140897 -436084

Chromium Trioxide -489732 -243709 -246023

EDTA 646771 685532 -099332

Lead Chromate -570795 -252699 -318096

NAC -290655 -292751 0

Potassium Chromate -5941 -302974 -291125

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Potassium Dichromate -948656 -445751 -502905

Sodium Chromate -603918 -395351 -208567

Sodium Dichromate -912267 -838976 -07329

Strontium Chromate -553745 -248787 -304958

Zinc Chromate -55295 -245971 -306979

Oxalic Acid -828796 -297951 -530845

Citric Acid -134875 -200122 -277063

Pentetic Acid -129994 -649836 -445202

Table 23 Docking of protein (JNK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK Arsenic pentaoxide -4083 -846 -3237

Trichloro arsenic -189 -189 0

Arsenite -3465 -1147 -2318

DMPS -4184 -310 -1073

DMSA 424 914 -397

CaNa2EDTA -18999 -13775 -3932

Dimercaprol -3126 -2442 -684

Pentetic Acid -975 -622 -2624

Table 24 Docking of Protein (JNK+ Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK + Pentetic acid Arsenic pentaoxide -5003 -3303 -1701

CaNa2EDTA -12312 -7362 -60

Trichloro arsenic -2412 -2412 0

Arsenite -4063 -1422 -2642

DMPS 631 784 -153

DMSA -13 -179 -043

Dimercaprol -4442 -3046 -1396

Table 25 Docking of protein (JNK+ CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK+CaNa2EDTA Arsenic pentaoxide -5112 -279 -2314

Trichloro arsenic -2408 -2408 0

Arsenite -3921 -229 -1631

DMPS -1804 -1804 0

DMSA -1354 -1225 -475

Dimercaprol -4643 -3379 -1264

Table 26 Docking of protein (ERK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 Arsenic pentaoxide -5998 -3488 -251

Trichloro arsenic -2609 -2609 0

Arsenite -4329 -1685 -2644

DMPS -6553 -3354 -2999

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DMSA -1198 -1279 0

CaNa2EDTA -5816 -5816 0

Dimercaprol -4416 -2712 -1704

Pentetic Acid -12534 -7155 -3820

Table 27 Docking of protein (ERK + Pentetic acid ) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + Pentetic acid Arsenic pentaoxide -5989 -345 -2531

CaNa2EDTA -20351 -1837 -1981

Trichloro arsenic -2864 -2864 0

Arsenite -440 -994 -3426

DMPS -6088 -3479 -2608

DMSA -1743 -1735 -134

Dimercaprol -4454 -3011 -1443

Table 28 Docking ofprotein (ERK + CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + CaNa2EDTA Arsenic pentaoxide -5786 -318 -2606

Trichloro arsenic -264 -264 0

Arsenite -4553 -1167 -3386

DMPS -6176 -3895 -2281

DMSA -1928 -1646 -636

Dimercaprol -4377 -2791 -1586

Pentetic Acid -13629 -8383 -3688

Table 29 Docking of protein (p38) and Arsenic chelators using iGemdock

Receptor Ligands Total Energy VDW HBond

1cm8 Arsenic pentaoxide -5774 -185 -3925

Trichloro arsenic -1879 -1879 0

Arsenite -4382 -1405 -2978

DMPS -6079 -2818 -3661

DMSA -2831 408 -1625

CaNa2EDTA -21835 -1171 -7347

Dimercaprol -3663 -1915 -1749

Pentetic Acid -13588 -6108 -547

Table 30 Docking of Protein (p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + Pentetic acid

Arsenic pentaoxide -5639 -1743 -3896

CaNa2EDTA -645 -645 0

Trichloro arsenic -2543 -2543 0

Arsenite -4344 -1361 -2984

DMPS -3128 -1544 -1584

DMSA -1193 -734 -35

Dimercaprol -4211 -3286 -925

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Table 31 Docking of protein ( p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + CaNa2EDTA

Arsenic pentaoxide -5565 -266 -2905

Trichloro arsenic -2459 -2459 0

Arsenite -4202 -1053 -3149

DMPS -2831 -2653 -178

DMSA -3178 -3184 -067

Dimercaprol -4135 -3635 -5

Pentetic acid -13165 -672 -4432

Table 32 Results of protein (JNK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK CaNa2EDTA -1714 -1714 00 00 -1 -10

Dimercaprol -1282 -1282 00 00 -1 -10

DMPS -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

Ascorbic Acid -1642 -1642 00 00 -1 -10

Ammonium Dichromate -1574 -1574 00 00 -1 -10

Calcium Chromate -1363 -1363 00 00 -1 -10

Chromium Trioxide -920 -920 00 00 -1 -10

EDTA -2005 -2005 00 00 -1 -10

Lead Chromate -1171 -1171 00 00 -1 -10

NAC -1467 -1467 00 00 -1 -10

Potassium Chromate -1324 -1324 00 00 -1 -10

Potassium Dichromate -1473 -1473 00 00 -1 -10

Sodium Chromate -1545 -1545 00 00 -1 -10

Sodium Dichromate -1691 -1691 00 00 -1 -10

Strontium Chromate -1116 -1116 00 00 -1 -10

Zinc Chromate -995 -995 00 00 -1 -10

Oxalic Acid -1089 -1089 00 00 -1 -10

Citric Acid -1528 -1528 00 00 -1 -10

Pentetic Acid -2627 -2627 00 00 -1 -10

Table 33 Results of protein (1ERK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1ERK CaNa2EDTA -1751 -1751 00 00 -1 -10

Dimercaprol -1244 -1244 00 00 -1 -10

DMPS -1549 -1549 00 00 -1 -10

DMSA -1710 -1710 00 00 -1 -10

Ascorbic Acid -1710 -1710 00 00 -1 -10

Ammonium Dichromate -1797 -1797 00 00 -1 -10

Calcium Chromate -1354 -1354 00 00 -1 -10

Chromium Trioxide -1024 -1024 00 00 -1 -10

Lead Chromate -1286 -1286 00 00 -1 -10

NAC -1544 -1544 00 00 -1 -10

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Potassium Chromate -1240 -1240 00 00 -1 -10

Potassium Dichromate -1575 -1575 00 00 -1 -10

Sodium Chromate -1483 -1483 00 00 -1 -10

Sodium Dichromate -1837 -1837 00 00 -1 -10

Strontium Chromate -1259 -1259 00 00 -1 -10

Zinc Chromate -1064 -1064 00 00 -1 -10

Oxalic Acid -1125 -1125 00 00 -1 -10

Citric Acid -1666 -1666 00 00 -1 -10

Pentetic Acid -1644 -1644 00 00 -1 -10

Table 34 Results of protein (1cm8) and chromium compounds using HEX

SNo Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8

CaNa2EDTA -1406 -1406 00 00 -1 -10

Dimercaprol -1294 -1294 00 00 -1 -10

DMPS -1569 -1569 00 00 -1 -10

DMSA -1630 -1630 00 00 -1 -10

Ascorbic Acid -1751 -1751 00 00 -1 -10

Ammonium Dichromate -1721 -1721 00 00 -1 -10

Calcium Chromate -1193 -1193 00 00 -1 -10

Chromium Trioxide -833 -833 00 00 -1 -10

Lead Chromate -1121 -1121 00 00 -1 -10

NAC -1386 -1386 00 00 -1 -10

Potassium Chromate -1428 -1428 00 00 -1 -10

Potassium Dichromate -1713 -1713 00 00 -1 -10

Sodium Chromate -1543 -1543 00 00 -1 -10

Sodium Dichromate -1913 -1913 00 00 -1 -10

Strontium Chromate -1111 -1111 00 00 -1 -10

Zinc Chromate -905 -905 00 00 -1 -10

Oxalic Acid -1041 -1041 00 00 -1 -10

Citric Acid -1697 -1697 00 00 -1 -10

Pentetic Acid -2297 -2297 00 00 -1 -10

Table 35 Docking of protein (JNK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK Arsenic pentaoxide -1332 -1332 00 00 -1 -10

Trichloro arsenic -1227 -1227 00 00 -1 -10

Arsenite -970 -970 00 00 -1 -10

Dmps -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

CaNa2EDTA -1282 -1282 00 00 -1 -10

Dimercaprol -2627 -2627 00 00 -1 -10

Pentetic Acid -1714 -1714 00 00 -1 -10

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Table 36 Docking of protein (ERK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

ERK2 Arsenic pentaoxide -1394 -1394 00 00 -1 -10

Trichloro arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

Dmps -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

CaNa2EDTA -1703 -1703 00 00 -1 -10

Dimercaprol -1362 -1362 00 00 -1 -10

Pentetic Acid -2598 -2598 00 00 -1 -10

Table 37 Docking of protein (1cm8) with Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8 Arsenic Pentaoxide -1394 -1394 00 00 -1 -10

Trichloro Arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

DMPS -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

Dimercaprol -1703 -1703 00 00 -1 -10

Pentetic acid -1362 -1362 00 00 -1 -10

CaNa2EDTA -2598 -2598 00 00 -1 -10

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S No Receptor Ligand Energy VDW HBond Elec

Calcium Chromate -7263 -3139 -4124 0

Chromium Trioxide -5642 -2698 -2943 0

Lead Chromate -7263 -3144 -4118 0

Pottasium Chromate -7222 -4038 -3183 0

Sodium Chromate -7218 -4039 -3179 0

Sodium Dichromate -1422 -679 -7421 0

Strontium Chromate -7262 -3139 -4122 0

Zinc Chromate -7263 -3144 -4119 0

EDTA -5318 -4259 -842 -2163

2

Gh-ChrR (Y129N)

Chromium Phosphate -5827 -2805 -3022

0

Pottasium Dichromate -6567 -3183 -3384 0

Dichromium oxide -4665 -2297 -2368 0

Chromium Sulfate -2516 -1113 -1403 0

Chromium Potassium Sulfate -7988 -3209 -4779 0

Chromium Acetate -7314 -3442 -3872 0

Ammonium Dichromate -9618 -4918 -4699 0

Calcium Chromate -7239 -3158 -4081 0

Chromium Trioxide -54 -2121 -3279 0

Lead Chromate -7239 -3144 -4095 0

Pottasium Chromate -6695 -311 -3569 0

Sodium Chromate -6689 -311 -3579 0

Sodium Dichromate -185 -185 0 0

Strontium Chromate -7239 -3151 -4089 0

Zinc Chromate -7236 -3136 -41 0

3

Gh-ChrR (R101A)

Chromium Phosphate -5959 -2859 -3101 0

Pottasium Dichromate -6696 -3085 -361 0

Dichromium oxide -451 -2231 -2278 0

Chromium Sulfate -68 647 -1326 0

Chromium Potassium Sulfate -8143 -3517 -4626 0

Chromium Acetate -4944 -3698 -1246 0

Ammonium Dichromate -9091 -4487 -4604 0

Calcium Chromate -6938 -2985 -3953 0

Chromium Trioxide -5241 -2031 -321 0

Lead Chromate -694 -2985 -3955 0

Pottasium Chromate -637 -3453 -2917 0

Sodium Chromate -6369 -3492 -2877 0

Sodium Dichromate -3539 -2781 -758 0

Strontium Chromate -6938 -2951 -3988 0

Zinc Chromate -6939 -2942 -3997 0

EDTA -5803 -3682 -2096 -025

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Table 4 Results of Arsenic enzymes with their compounds using HEX

S No Receptor (Enzyme) Ligand (Salt of heavy metals) E total E shape E force E air Bmp Rms

1 Laccase Arsenic Pentaoxide -1177 -1177 00 00 -1 -100

Trichloro Arsenic -1245 -1245 00 00 -1 -100

Arsenite -984 -984 00 00 -1 -100

2 Arsenate Reductase Arsenic Pentaoxide -1181 -1181 00 00 -1 -100

Trichloro Arsenic -1264 -1264 00 00 -1 -100

Arsenite -1059 -1059 00 00 -1 -100

3 Manganese Peroxidase Arsenic Pentaoxide -1309 -1309 00 00 -1 -100

Trichloro Arsenic -1310 -1310 00 00 -1 -100

Arsenite -1034 -1034 00 00 -1 -100

4 Lignin Peroxidase Arsenic Pentaoxide -472 -472 00 00 -1 -100

Trichloro Arsenic -349 -349 00 00 -1 -100

Arsenite -414 -414 00 00 -1 -100

5 Gamma-glutamylcysteine

synthetase

Arsenic Pentaoxide -405 -405 00 00 -1 -100

Trichloro Arsenic -250 -250 00 00 -1 -100

Arsenite -292 -292 00 00 -1 -100

Table 5 Results of Chromium enzymes with their compounds using HEX

S No Receptor Ligand Etotal Eshape Eforce Eair BMP RMS

1

Chromium Reductase

Chromium Phosphate -1221 -1221 00 00 -1 -10

Potassium Dichromate -2200 -2200 00 00 -1 -10

Dichromium oxide -1082 -1082 00 00 -1 -10

Chromium Sulfate -2286 -2286 00 00 -1 -10

Chromium Potassium Sulfate -2209 -2209 00 00 -1 -10

Chromium Acetate -2096 -2096 00 00 -1 -10

Ammonium Dichromate -1287 -1287 00 00 -1 -10

Calcium Chromate -1146 -1146 00 00 -1 -10

Chromium Trioxide -962 -962 00 00 -1 -10

Lead Chromate -1176 -1176 00 00 -1 -10

Pottasium Chromate -1248 -1248 00 00 -1 -10

Sodium Chromate -1484 -1484 00 00 -1 -10

Sodium Dichromate -1668 -1668 00 00 -1 -10

Strontium Chromate -1139 -1139 00 00 -1 -10

Zinc Chromate -1028 -1028 00 00 -1 -10

2 Gh-ChrR (Y129N) Chromium Phosphate -407 -407 00 00 -1 -10

Pottasium Dichromate -640 -640 00 00 -1 -10

Dichromium oxide -96 -96 00 00 -1 -10

Chromium Sulfate -1273 -1273 00 00 -1 -10

Chromium Potassium Sulfate -661 -661 00 00 -1 -10

Chromium Acetate -654 -654 00 00 -1 -10

Ammonium Dichromate -105 -105 00 00 -1 -10

Calcium Chromate -222 -222 00 00 -1 -10

Chromium Trioxide -155 -155 00 00 -1 -10

Lead Chromate -267 -267 00 00 -1 -10

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S No Receptor Ligand Etotal Eshape Eforce Eair BMP RMS

Pottasium Chromate -269 -269 00 00 -1 -10

Sodium Chromate -229 -229 00 00 -1 -10

Sodium Dichromate -250 -250 00 00 -1 -10

Strontium Chromate -265 -265 00 00 -1 -10

Zinc Chromate -223 -223 00 00 -1 -10

3 Gh-ChrR (R101A) Chromium Phosphate -1084 -1084 00 00 -1 -10

Pottasium Dichromate -1852 -1852 00 00 -1 -10

Dichromium oxide -472 -472 00 00 -1 -10

Chromium Sulfate -2132 -2132 00 00 -1 -10

Chromium Potassium Sulfate -1918 -1918 00 00 -1 -10

Chromium Acetate -1949 -1949 00 00 -1 -10

Ammonium Dichromate -993 -993 00 00 -1 -10

Calcium Chromate -793 -793 00 00 -1 -10

Chromium Trioxide -549 -549 00 00 -1 -10

Lead Chromate -752 -752 00 00 -1 -10

Pottasium Chromate -792 -792 00 00 -1 -10

Sodium Chromate -844 -844 00 00 -1 -10

Sodium Dichromate -1004 -1004 00 00 -1 -10

Strontium Chromate -727 -727 00 00 -1 -10

Zinc Chromate -531 -531 00 00 -1 -10

Tables 6 Docking of protein (JNK) and Chromium chelators using iGemdock

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8082 -4956 -3126

Calcium chromate -6068 -3059 -3009

Chromium Trioxide -4412 -3155 -1257

Lead chromate -6072 -3076 -2997

Potassium Chromate -5967 -3062 -2905

Potassium dichromate -214 -1647 -493

Sodium chromate -6040 -3175 -2864

Sodium dichromate -2227 -1593 -6350

Strontium dichromate -605 -2978 -3072

Zinc chromate -5916 -4225 -1691

NAC -7399 -5612 -1678

EDTA -465 -208 -257

CaNa2 EDTA 309 5735 -1248

Ascorbic acid -8711 -6213 -2499

Dimercaprol -4629 -3391 -1238

DMSA -7995 -5288 -2123

DMPS -7247 -7975 -2272

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Tables 7 Docking of protein (JNK+Dimercaprol) and Chromium chelators using iGemdock

Interaction with

JNK+Dimercaprol

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -8122 -4898 -3224

Calcium Chromate -3237 -1832 -1405

Chromium trioxide -4412 -3141 -1271

Lead Chromate -6066 -3078 -2988

Potassium chromate -5963 -382 -213

Potasium dichromate -1682 -693 -988

Sodium Chromate -5982 -3838 -2144

Sodium dichromate -64 -255 -386

Strontium dichromate -6031 -2823 -3208

Zinc chromate -6072 -3024 -3048

NAC -7653 -5303 -2395

EDTA -4937 -3107 -1618

CaNa2 EDTA -23713 -20535 -401

Ascorbic Acid 7694 7913 -219

Dimercaprol -4644 -3359 -1284

DMSA -7999 -5254 -2162

DMPS -7195 -4858 -2337

Pentetic acid -13028 -10194 -2192

Citric acid -139 042 087

Oxalic Acid -6002 -332 -2782

Tables 8 Docking of protein (JNK+ pentetic acid) and Chromium chelators using iGemdock

Interaction with

JNK+penteteic acid

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -7863 -5029 -2834

Calcium Chromate -934 361 -1295

Chromium trioxide -4411 -3148 -1263

Lead Chromate -6066 -3017 -3049

Potassium chromate -5989 -3845 -2144

Potasium dichromate -2353 -13 -1053

Sodium Chromate -5984 -3417 -2167

Sodium dichromate -1341 -1341 0

Strontium dichromate -5907 -4023 -1884

Zinc chromate -6051 -3062 -2989

NAC -7241 -5415 -1712

EDTA 5468 6538 -107

CaNa2 EDTA -23713 -20501 -4044

Ascorbic Acid -481 -3436 -1374

Dimercaprol -4662 -3383 -126

DMSA -8004 -5259 -2163

DMPS -7251 -4959 -2292

Pentetic acid -13831 -10828 -2442

Citric acid -4498 -4099 -423

Oxalic Acid -6113 -2151 -3361

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Tables 9 Docking of protein (JNK+ ascorbic acid) and Chromium chelators using iGemdock

Interaction with

JNK+ascorbic acid

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8005 -4418 -3587

Calcium Chromate -2283 -2283 0

Chromium trioxide -4409 -3178 -1232

Lead Chromate -6004 -3035 -2969

Potassium chromate -597 -3846 -2162

Potasium dichromate -1016 889 -1904

Sodium Chromate -5973 -3811 -2162

Sodium dichromate -2168 -2168 0

Strontium dichromate -6047 -303 -3017

Zinc chromate -5936 -4265 -167

NAC -732 -4667 -2547

EDTA 20936 22301 -1306

CaNa2 EDTA -23713 -20506 -404

Ascorbic acid -1964 -1319 -645

Dimercaprol -4441 -3046 -1306

DMSA -7999 -5222 -2194

DMPS -7491 -513 -2361

Pentetic acid -130 -10232 -2184

Citric acid -2334 -2099 0

Oxalic Acid -7785 -1408 -5077

Tables 10 Docking of protein (JNK+ oxalic acid) and chromium chelators using iGemdock

Interaction with

JNK+OXALIC acid

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8122 -4895 -3227

Calcium Chromate -2162 -954 -1208

Chromium trioxide -441 -3157 -1253

Lead Chromate -590 3734 -2165

Potassium chromate -6061 -3102 -2951

Potassium dichromate -1543 324 -1867

Sodium Chromate -6061 -3147 -2914

Sodium dichromate -30 -30 0

Strontium dichromate -5935 -4236 -1699

Zinc chromate -5879 -3803 -2076

NAC -7354 -4324 -2882

EDTA 11129 9519 1901

CaNa2 EDTA -23714 -20521 -4025

Ascorbic acid 345 671 -326

Dimercaprol -4415 -3027 -1388

DMSA -7986 -5218 -2185

DMPS -7134 -4587 -2548

Pentetic acid -13467 -10757 -2217

Citric acid -3142 -2054 -476

Oxalic Acid -7784 -1405 -5079

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Table 11 Docking of protein (JNK+ CaNa2EDTA) and Chromium chelators using iGemdock

Interaction with

JNK+CaNa2EDTA

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8041 -4772 -3269

Calcium Chromate -1542 -547 -995

Chromium trioxide -4414 -3153 -1261

Lead Chromate -6035 -2799 -3236

Potassium chromate -5976 -382 -2157

Potasium dichromate 1955 3119 -1165

Sodium Chromate -6038 -308 -2958

Sodium dichromate -2824 -2824 0

Strontium dichromate -589 -4062 -1828

Zinc chromate -5893 -3723 -2169

NAC -7917 -5388 -2444

EDTA 56 246 -314

CaNa2 EDTA -23714 -20525 -4021

Ascorbic acid -1111 -104 -1007

Dimercaprol -4644 -3375 -1258

DMSA -7976 -5259 -2137

DMPS -7239 -502 -2137

Pentetic acid -1383 -10755 -2508

Citric acid -037 5 -613

Oxalic Acid -7785 -141 -5076

Table 12 Docking of protein (ERK) and Chromium chelators using iGemdock

Interaction with

ERK

(1ERKPDB)

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -7883 -6175 -1707

Calcium Chromate -6013 -4623 -139

Chromium trioxide -4634 -2053 -2581

Lead Chromate -313 -1735 -577

Potassium chromate -416 -416 0

Potasium dichromate -3149 -2584 -565

Sodium Chromate -6228 -3191 -3038

Sodium dichromate -182 -182 0

Strontium dichromate -5537 -1868 -3669

Zinc chromate -6015 -4631 -1385

NAC 2793 3835 -1009

EDTA -3142 -2941 -065

CaNa2 EDTA -12011 -5554 -5278

Ascorbic Acid -8458 -5697 -2762

Dimercaprol -4661 -3942 -699

DMSA -7417 -6045 -1368

DMPS -1514 0 0

Pentetic acid -11965 -7876 -32226

Citric acid 519 555 523

Oxalic Acid -6236 -233 -3606

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Table 13 Docking of protein (ERK+ pentetic acid) and Chromium chelators using iGemdock

Interaction with ERK

complex (1ERK+pentetic

acid)

S No Chromium Compound amp

Chelators

Energy VDW H bond

Ammonium dichromate -7882 -5197 -2685

Calcium Chromate -98 318 -662

Chromium trioxide -4624 -202 -2604

Lead Chromate -5999 -4599 -14

Potassium chromate -6227 -3189 -3039

Potasium dichromate -1022 -1244 222

Sodium Chromate -6227 -3189 -3039

Sodium dichromate -2814 -2098 -7616

Strontium dichromate -5649 -2554 -3095

Zinc chromate -5996 -4624 -1372

NAC -8226 -6816 -1459

EDTA -1456 109 -1027

CaNa2 EDTA -20005 -18189 -1816

Ascorbic acid -2764 -2064 -7

Dimercaprol -4495 -365 -85

DMSA -7237 -581 -1391

DMPS -7651 -6045 -1606

Pentetic acid -1155 -7461 -3018

Citric acid -2484 -1157 -447

Oxalic Acid -6134 -3589 -2545

Table 14Docking of protein (ERK+ ascorbic acid) and Chromium chelators using iGemdock

Interaction with ERK complex

(1erk+ASCORBIC ACID)

S

No

Chromium Compound amp

Chelators

Energy VDW H

bond

Ammonium dichromate -7883 -5218 -2665

Calcium Chromate 1143 2282 -1139

Chromium trioxide -4435 -3403 -1032

Lead Chromate -6006 -4606 -14

Potassium chromate -5962 -4613 -1349

Potasium dichromate -2855 -2855 0

Sodium Chromate -6224 -3211 -3014

Sodium dichromate -4066 -3534 -532

Strontium dichromate -5956 -4351 -1605

Zinc chromate -5956 -4351 -1605

NAC -7935 -6334 -16

EDTA 16157 15346 1306

CaNa2 EDTA -19928 -17378 -255

Ascorbic acid -554 339 -894

Dimercaprol -4331 -3631 -7

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DMSA -7489 -6234 -125

DMPS -7484 -6234 -125

Pentetic acid -124 -8082 -3491

Citric acid -3156 -2876 -162

Table 15 Docking of protein (ERK+ oxalic acid) and Chromium chelators using iGemdock

Interaction with ERK complex

(1erk+oxalic acid)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -403 098 305

Calcium Chromate 1533 -101 -523

Chromium trioxide -4174 -3055 -1119

Lead Chromate -5997 -4615 -1383

Potassium chromate -6208 -3176 -3032

Potassium dichromate -2164 -118 -983

Sodium Chromate -6023 -4473 -155

Sodium dichromate -37 1109 -1478

Strontium dichromate -6028 -4629 1399

Zinc chromate 6025 -4626 -1399

NAC -6852 -4831 -202

EDTA -2206 -122 -111

CaNa2 EDTA -20573 -18141 -2432

Ascorbic acid -409 098 -305

Dimercaprol -4406 -3619 -787

DMSA -4702 -5949 -1448

DMPS -7485 -6244 -124

Pentetic acid -12386 -8101 -3462

Citric acid 1611 2411 -951

Oxalic Acid -6374 -2514 -386

Table 16 Docking of protein (ERK+ CaNa2EDTA ) and Chromium chelators using iGemdock

Interaction with ERK complex

(1ERK+CaNa2EDTA)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -7887 -5191 -2636

Calcium Chromate -522 -1184 662

Chromium trioxide -4486 -3436 -105

Lead Chromate -6016 -4621 -1395

Potassium chromate -6223 -316 -3063

Potassium dichromate -647 -367 -28

Sodium Chromate -6231 -3216 -3015

Sodium dichromate -1231 1762 -2993

Strontium dichromate -5889 -2889 -2999

Zinc chromate -5963 -4563 -14

NAC -8033 -6505 -1528

EDTA 5419 697 -1249

CaNa2 EDTA -20216 -18332 -1884

Ascorbic acid -522 -1184 662

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Dimercaprol -4634 -3934 -7

DMSA -7122 -4415 -2362

DMPS -7483 -624 -1243

Pentetic acid -11966 -7884 -3202

Citric acid -4752 -4368 0

Oxalic Acid -6188 -1988 -42

Table 17 Docking of protein (p38) and Chromium chelators using iGemdock

Interaction with p38

(1CM8PDB)

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8777 -2025 -6752

Calcium Chromate -5536 -1036 -45

Chromium trioxide -4977 -2323 -2654

Lead Chromate -2162 -1809 -353

Potassium chromate -2295 -699 -1596

Potassium dichromate -002 -215 -213

Sodium Chromate -6005 -3905 0

Sodium dichromate -3052 -3052 0

Strontium dichromate -5848 -1506 -4342

Zinc chromate -5802 -2769 -3033

NAC -2481 -2252 -261

EDTA 717 992 -211

CaNa2 EDTA -5543 -5543 0

Ascorbic acid -8328 -5554 -2774

Dimercaprol -4183 -308 -1103

DMSA 215 1578 -1306

DMPS 2179 1063 11161

Pentetic acid -13594 -6098 -5487

Citric acid 376 -1556 -281

Oxalic Acid -869 123 -6863

Table 18 Docking of protein (p38+pentetic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + pentetic acid CaNa2EDTA -107785 -103145 0

Dimercaprol -419529 -326948 -925811

DMPS -22939 -22939 0

DMSA -771224 -27348 -350675

Ascorbic Acid -833929 -558692 -275237

Ammonium Dichromate -8686 -307137 -561463

Calcium Chromate -554359 -245877 -308482

Chromium Trioxide -444463 -123024 -321439

EDTA 476294 58652 -424288

Lead Chromate -554777 -24525 -309526

NAC -455641 22113 -851623

Potassium Chromate -604149 -394392 -209757

Potassium Dichromate -386133 -209309 -176824

Sodium Chromate -600969 -394303 -206667

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Sodium Dichromate 158287 158287 0

Strontium Chromate -580203 -153466 -426737

Zinc Chromate -587035 -149727 -437308

Oxalic Acid -843359 -299931 -543428

Citric Acid -277511 -130475 -887487

Pentetic Acid -12715 -657513 -409508

Table 19 Docking of protein (p38+ascorbic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + ascorbic acid CaNa2EDTA -552515 -552515 0

Dimercaprol -4102 -34037 -698302

DMPS -253021 -209491 -435298

DMSA -262783 -119413 -175942

Ascorbic Acid -802023 -6209 -181124

Ammonium Dichromate -873531 -319626 -553905

Calcium Chromate -572307 -283614 -288694

Chromium Trioxide -480978 -187094 -293885

EDTA 478337 451106 0863976

Lead Chromate -570902 -249848 -321054

NAC -2499 -224254 -320016

Potassium Chromate -604464 -395626 -208837

Potassium Dichromate -251016 -302943 0519266

Sodium Chromate -604487 -394487 -21

Sodium Dichromate -319878 -264535 -553423

Strontium Chromate -565178 -296697 -268481

Zinc Chromate -56384 -150357 -413482

Oxalic Acid -843349 -301709 -54164

Citric Acid -522187 -245506 -144289

Pentetic Acid -115815 -9522 -176548

Table 20 Docking of protein (p38+oxalic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + oxalic acid CaNa2EDTA -149731 -153167 0

Dimercaprol -419328 -309349 -109979

DMPS -187227 -121285 -659414

DMSA -391809 -264306 -986109

Ascorbic Acid -836065 -555787 -280279

Ammonium Dichromate -862373 -316897 -545477

Calcium Chromate -564483 -293374 -271109

Chromium Trioxide -486079 -215768 -270311

EDTA 354497 937581 -595682

Lead Chromate -554161 -248147 -306014

NAC 60297 63797 -35

Potassium Chromate -603304 -395487 -207817

Potassium Dichromate -842616 0154439 -85806

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Sodium Chromate -602941 -393577 -209365

Sodium Dichromate 208355 339175 -13082

Strontium Chromate -585022 -148232 -43679

Zinc Chromate -552619 -175496 -377122

Oxalic Acid -835422 -290957 -544465

Citric Acid 177157 754635 125058

Pentetic Acid -124389 -715684 -402151

Table 21 Docking of Protein (1cm8+CaNa2EDTA) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + CaNa2EDTA CaNa2EDTA -930812 -472089 -479911

Dimercaprol -39394 -338471 -554695

DMPS 266134 205531 606023

DMSA -92833 -353062 -689857

Ascorbic Acid -841032 -328199 -512833

Ammonium Dichromate -87746 -199707 -677753

Calcium Chromate -57682 -146278 -430542

Chromium Trioxide -483781 -205049 -278732

EDTA -317645 -194949 -133003

Lead Chromate -585776 -151438 -434338

NAC -31914 -305862 -167132

Potassium Chromate -604323 -394323 -21

Potassium Dichromate 279196 300283 -210865

Sodium Chromate -604404 -394996 -209408

Sodium Dichromate -228792 -122196 -106596

Strontium Chromate -576463 -154799 -421664

Zinc Chromate -580112 -15419 -425921

Oxalic Acid -829793 -381892 -447901

Citric Acid 0268638 -609665 -481507

Pentetic Acid -132066 -666871 -451708

Table 22 Docking of protein (1cm8+dimercaprol) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + dimercaprol CaNa2EDTA -881159 -925581 0

Dimercaprol -41031 -320725 -895855

DMPS 200459 263478 -630185

DMSA -224194 -227644 -405143

Ascorbic Acid -80522 -621871 -183349

Ammonium Dichromate -789765 -529891 -259873

Calcium Chromate -576981 -140897 -436084

Chromium Trioxide -489732 -243709 -246023

EDTA 646771 685532 -099332

Lead Chromate -570795 -252699 -318096

NAC -290655 -292751 0

Potassium Chromate -5941 -302974 -291125

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Potassium Dichromate -948656 -445751 -502905

Sodium Chromate -603918 -395351 -208567

Sodium Dichromate -912267 -838976 -07329

Strontium Chromate -553745 -248787 -304958

Zinc Chromate -55295 -245971 -306979

Oxalic Acid -828796 -297951 -530845

Citric Acid -134875 -200122 -277063

Pentetic Acid -129994 -649836 -445202

Table 23 Docking of protein (JNK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK Arsenic pentaoxide -4083 -846 -3237

Trichloro arsenic -189 -189 0

Arsenite -3465 -1147 -2318

DMPS -4184 -310 -1073

DMSA 424 914 -397

CaNa2EDTA -18999 -13775 -3932

Dimercaprol -3126 -2442 -684

Pentetic Acid -975 -622 -2624

Table 24 Docking of Protein (JNK+ Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK + Pentetic acid Arsenic pentaoxide -5003 -3303 -1701

CaNa2EDTA -12312 -7362 -60

Trichloro arsenic -2412 -2412 0

Arsenite -4063 -1422 -2642

DMPS 631 784 -153

DMSA -13 -179 -043

Dimercaprol -4442 -3046 -1396

Table 25 Docking of protein (JNK+ CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK+CaNa2EDTA Arsenic pentaoxide -5112 -279 -2314

Trichloro arsenic -2408 -2408 0

Arsenite -3921 -229 -1631

DMPS -1804 -1804 0

DMSA -1354 -1225 -475

Dimercaprol -4643 -3379 -1264

Table 26 Docking of protein (ERK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 Arsenic pentaoxide -5998 -3488 -251

Trichloro arsenic -2609 -2609 0

Arsenite -4329 -1685 -2644

DMPS -6553 -3354 -2999

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DMSA -1198 -1279 0

CaNa2EDTA -5816 -5816 0

Dimercaprol -4416 -2712 -1704

Pentetic Acid -12534 -7155 -3820

Table 27 Docking of protein (ERK + Pentetic acid ) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + Pentetic acid Arsenic pentaoxide -5989 -345 -2531

CaNa2EDTA -20351 -1837 -1981

Trichloro arsenic -2864 -2864 0

Arsenite -440 -994 -3426

DMPS -6088 -3479 -2608

DMSA -1743 -1735 -134

Dimercaprol -4454 -3011 -1443

Table 28 Docking ofprotein (ERK + CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + CaNa2EDTA Arsenic pentaoxide -5786 -318 -2606

Trichloro arsenic -264 -264 0

Arsenite -4553 -1167 -3386

DMPS -6176 -3895 -2281

DMSA -1928 -1646 -636

Dimercaprol -4377 -2791 -1586

Pentetic Acid -13629 -8383 -3688

Table 29 Docking of protein (p38) and Arsenic chelators using iGemdock

Receptor Ligands Total Energy VDW HBond

1cm8 Arsenic pentaoxide -5774 -185 -3925

Trichloro arsenic -1879 -1879 0

Arsenite -4382 -1405 -2978

DMPS -6079 -2818 -3661

DMSA -2831 408 -1625

CaNa2EDTA -21835 -1171 -7347

Dimercaprol -3663 -1915 -1749

Pentetic Acid -13588 -6108 -547

Table 30 Docking of Protein (p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + Pentetic acid

Arsenic pentaoxide -5639 -1743 -3896

CaNa2EDTA -645 -645 0

Trichloro arsenic -2543 -2543 0

Arsenite -4344 -1361 -2984

DMPS -3128 -1544 -1584

DMSA -1193 -734 -35

Dimercaprol -4211 -3286 -925

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Table 31 Docking of protein ( p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + CaNa2EDTA

Arsenic pentaoxide -5565 -266 -2905

Trichloro arsenic -2459 -2459 0

Arsenite -4202 -1053 -3149

DMPS -2831 -2653 -178

DMSA -3178 -3184 -067

Dimercaprol -4135 -3635 -5

Pentetic acid -13165 -672 -4432

Table 32 Results of protein (JNK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK CaNa2EDTA -1714 -1714 00 00 -1 -10

Dimercaprol -1282 -1282 00 00 -1 -10

DMPS -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

Ascorbic Acid -1642 -1642 00 00 -1 -10

Ammonium Dichromate -1574 -1574 00 00 -1 -10

Calcium Chromate -1363 -1363 00 00 -1 -10

Chromium Trioxide -920 -920 00 00 -1 -10

EDTA -2005 -2005 00 00 -1 -10

Lead Chromate -1171 -1171 00 00 -1 -10

NAC -1467 -1467 00 00 -1 -10

Potassium Chromate -1324 -1324 00 00 -1 -10

Potassium Dichromate -1473 -1473 00 00 -1 -10

Sodium Chromate -1545 -1545 00 00 -1 -10

Sodium Dichromate -1691 -1691 00 00 -1 -10

Strontium Chromate -1116 -1116 00 00 -1 -10

Zinc Chromate -995 -995 00 00 -1 -10

Oxalic Acid -1089 -1089 00 00 -1 -10

Citric Acid -1528 -1528 00 00 -1 -10

Pentetic Acid -2627 -2627 00 00 -1 -10

Table 33 Results of protein (1ERK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1ERK CaNa2EDTA -1751 -1751 00 00 -1 -10

Dimercaprol -1244 -1244 00 00 -1 -10

DMPS -1549 -1549 00 00 -1 -10

DMSA -1710 -1710 00 00 -1 -10

Ascorbic Acid -1710 -1710 00 00 -1 -10

Ammonium Dichromate -1797 -1797 00 00 -1 -10

Calcium Chromate -1354 -1354 00 00 -1 -10

Chromium Trioxide -1024 -1024 00 00 -1 -10

Lead Chromate -1286 -1286 00 00 -1 -10

NAC -1544 -1544 00 00 -1 -10

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Potassium Chromate -1240 -1240 00 00 -1 -10

Potassium Dichromate -1575 -1575 00 00 -1 -10

Sodium Chromate -1483 -1483 00 00 -1 -10

Sodium Dichromate -1837 -1837 00 00 -1 -10

Strontium Chromate -1259 -1259 00 00 -1 -10

Zinc Chromate -1064 -1064 00 00 -1 -10

Oxalic Acid -1125 -1125 00 00 -1 -10

Citric Acid -1666 -1666 00 00 -1 -10

Pentetic Acid -1644 -1644 00 00 -1 -10

Table 34 Results of protein (1cm8) and chromium compounds using HEX

SNo Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8

CaNa2EDTA -1406 -1406 00 00 -1 -10

Dimercaprol -1294 -1294 00 00 -1 -10

DMPS -1569 -1569 00 00 -1 -10

DMSA -1630 -1630 00 00 -1 -10

Ascorbic Acid -1751 -1751 00 00 -1 -10

Ammonium Dichromate -1721 -1721 00 00 -1 -10

Calcium Chromate -1193 -1193 00 00 -1 -10

Chromium Trioxide -833 -833 00 00 -1 -10

Lead Chromate -1121 -1121 00 00 -1 -10

NAC -1386 -1386 00 00 -1 -10

Potassium Chromate -1428 -1428 00 00 -1 -10

Potassium Dichromate -1713 -1713 00 00 -1 -10

Sodium Chromate -1543 -1543 00 00 -1 -10

Sodium Dichromate -1913 -1913 00 00 -1 -10

Strontium Chromate -1111 -1111 00 00 -1 -10

Zinc Chromate -905 -905 00 00 -1 -10

Oxalic Acid -1041 -1041 00 00 -1 -10

Citric Acid -1697 -1697 00 00 -1 -10

Pentetic Acid -2297 -2297 00 00 -1 -10

Table 35 Docking of protein (JNK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK Arsenic pentaoxide -1332 -1332 00 00 -1 -10

Trichloro arsenic -1227 -1227 00 00 -1 -10

Arsenite -970 -970 00 00 -1 -10

Dmps -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

CaNa2EDTA -1282 -1282 00 00 -1 -10

Dimercaprol -2627 -2627 00 00 -1 -10

Pentetic Acid -1714 -1714 00 00 -1 -10

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Table 36 Docking of protein (ERK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

ERK2 Arsenic pentaoxide -1394 -1394 00 00 -1 -10

Trichloro arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

Dmps -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

CaNa2EDTA -1703 -1703 00 00 -1 -10

Dimercaprol -1362 -1362 00 00 -1 -10

Pentetic Acid -2598 -2598 00 00 -1 -10

Table 37 Docking of protein (1cm8) with Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8 Arsenic Pentaoxide -1394 -1394 00 00 -1 -10

Trichloro Arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

DMPS -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

Dimercaprol -1703 -1703 00 00 -1 -10

Pentetic acid -1362 -1362 00 00 -1 -10

CaNa2EDTA -2598 -2598 00 00 -1 -10

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Table 4 Results of Arsenic enzymes with their compounds using HEX

S No Receptor (Enzyme) Ligand (Salt of heavy metals) E total E shape E force E air Bmp Rms

1 Laccase Arsenic Pentaoxide -1177 -1177 00 00 -1 -100

Trichloro Arsenic -1245 -1245 00 00 -1 -100

Arsenite -984 -984 00 00 -1 -100

2 Arsenate Reductase Arsenic Pentaoxide -1181 -1181 00 00 -1 -100

Trichloro Arsenic -1264 -1264 00 00 -1 -100

Arsenite -1059 -1059 00 00 -1 -100

3 Manganese Peroxidase Arsenic Pentaoxide -1309 -1309 00 00 -1 -100

Trichloro Arsenic -1310 -1310 00 00 -1 -100

Arsenite -1034 -1034 00 00 -1 -100

4 Lignin Peroxidase Arsenic Pentaoxide -472 -472 00 00 -1 -100

Trichloro Arsenic -349 -349 00 00 -1 -100

Arsenite -414 -414 00 00 -1 -100

5 Gamma-glutamylcysteine

synthetase

Arsenic Pentaoxide -405 -405 00 00 -1 -100

Trichloro Arsenic -250 -250 00 00 -1 -100

Arsenite -292 -292 00 00 -1 -100

Table 5 Results of Chromium enzymes with their compounds using HEX

S No Receptor Ligand Etotal Eshape Eforce Eair BMP RMS

1

Chromium Reductase

Chromium Phosphate -1221 -1221 00 00 -1 -10

Potassium Dichromate -2200 -2200 00 00 -1 -10

Dichromium oxide -1082 -1082 00 00 -1 -10

Chromium Sulfate -2286 -2286 00 00 -1 -10

Chromium Potassium Sulfate -2209 -2209 00 00 -1 -10

Chromium Acetate -2096 -2096 00 00 -1 -10

Ammonium Dichromate -1287 -1287 00 00 -1 -10

Calcium Chromate -1146 -1146 00 00 -1 -10

Chromium Trioxide -962 -962 00 00 -1 -10

Lead Chromate -1176 -1176 00 00 -1 -10

Pottasium Chromate -1248 -1248 00 00 -1 -10

Sodium Chromate -1484 -1484 00 00 -1 -10

Sodium Dichromate -1668 -1668 00 00 -1 -10

Strontium Chromate -1139 -1139 00 00 -1 -10

Zinc Chromate -1028 -1028 00 00 -1 -10

2 Gh-ChrR (Y129N) Chromium Phosphate -407 -407 00 00 -1 -10

Pottasium Dichromate -640 -640 00 00 -1 -10

Dichromium oxide -96 -96 00 00 -1 -10

Chromium Sulfate -1273 -1273 00 00 -1 -10

Chromium Potassium Sulfate -661 -661 00 00 -1 -10

Chromium Acetate -654 -654 00 00 -1 -10

Ammonium Dichromate -105 -105 00 00 -1 -10

Calcium Chromate -222 -222 00 00 -1 -10

Chromium Trioxide -155 -155 00 00 -1 -10

Lead Chromate -267 -267 00 00 -1 -10

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S No Receptor Ligand Etotal Eshape Eforce Eair BMP RMS

Pottasium Chromate -269 -269 00 00 -1 -10

Sodium Chromate -229 -229 00 00 -1 -10

Sodium Dichromate -250 -250 00 00 -1 -10

Strontium Chromate -265 -265 00 00 -1 -10

Zinc Chromate -223 -223 00 00 -1 -10

3 Gh-ChrR (R101A) Chromium Phosphate -1084 -1084 00 00 -1 -10

Pottasium Dichromate -1852 -1852 00 00 -1 -10

Dichromium oxide -472 -472 00 00 -1 -10

Chromium Sulfate -2132 -2132 00 00 -1 -10

Chromium Potassium Sulfate -1918 -1918 00 00 -1 -10

Chromium Acetate -1949 -1949 00 00 -1 -10

Ammonium Dichromate -993 -993 00 00 -1 -10

Calcium Chromate -793 -793 00 00 -1 -10

Chromium Trioxide -549 -549 00 00 -1 -10

Lead Chromate -752 -752 00 00 -1 -10

Pottasium Chromate -792 -792 00 00 -1 -10

Sodium Chromate -844 -844 00 00 -1 -10

Sodium Dichromate -1004 -1004 00 00 -1 -10

Strontium Chromate -727 -727 00 00 -1 -10

Zinc Chromate -531 -531 00 00 -1 -10

Tables 6 Docking of protein (JNK) and Chromium chelators using iGemdock

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8082 -4956 -3126

Calcium chromate -6068 -3059 -3009

Chromium Trioxide -4412 -3155 -1257

Lead chromate -6072 -3076 -2997

Potassium Chromate -5967 -3062 -2905

Potassium dichromate -214 -1647 -493

Sodium chromate -6040 -3175 -2864

Sodium dichromate -2227 -1593 -6350

Strontium dichromate -605 -2978 -3072

Zinc chromate -5916 -4225 -1691

NAC -7399 -5612 -1678

EDTA -465 -208 -257

CaNa2 EDTA 309 5735 -1248

Ascorbic acid -8711 -6213 -2499

Dimercaprol -4629 -3391 -1238

DMSA -7995 -5288 -2123

DMPS -7247 -7975 -2272

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Tables 7 Docking of protein (JNK+Dimercaprol) and Chromium chelators using iGemdock

Interaction with

JNK+Dimercaprol

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -8122 -4898 -3224

Calcium Chromate -3237 -1832 -1405

Chromium trioxide -4412 -3141 -1271

Lead Chromate -6066 -3078 -2988

Potassium chromate -5963 -382 -213

Potasium dichromate -1682 -693 -988

Sodium Chromate -5982 -3838 -2144

Sodium dichromate -64 -255 -386

Strontium dichromate -6031 -2823 -3208

Zinc chromate -6072 -3024 -3048

NAC -7653 -5303 -2395

EDTA -4937 -3107 -1618

CaNa2 EDTA -23713 -20535 -401

Ascorbic Acid 7694 7913 -219

Dimercaprol -4644 -3359 -1284

DMSA -7999 -5254 -2162

DMPS -7195 -4858 -2337

Pentetic acid -13028 -10194 -2192

Citric acid -139 042 087

Oxalic Acid -6002 -332 -2782

Tables 8 Docking of protein (JNK+ pentetic acid) and Chromium chelators using iGemdock

Interaction with

JNK+penteteic acid

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -7863 -5029 -2834

Calcium Chromate -934 361 -1295

Chromium trioxide -4411 -3148 -1263

Lead Chromate -6066 -3017 -3049

Potassium chromate -5989 -3845 -2144

Potasium dichromate -2353 -13 -1053

Sodium Chromate -5984 -3417 -2167

Sodium dichromate -1341 -1341 0

Strontium dichromate -5907 -4023 -1884

Zinc chromate -6051 -3062 -2989

NAC -7241 -5415 -1712

EDTA 5468 6538 -107

CaNa2 EDTA -23713 -20501 -4044

Ascorbic Acid -481 -3436 -1374

Dimercaprol -4662 -3383 -126

DMSA -8004 -5259 -2163

DMPS -7251 -4959 -2292

Pentetic acid -13831 -10828 -2442

Citric acid -4498 -4099 -423

Oxalic Acid -6113 -2151 -3361

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Tables 9 Docking of protein (JNK+ ascorbic acid) and Chromium chelators using iGemdock

Interaction with

JNK+ascorbic acid

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8005 -4418 -3587

Calcium Chromate -2283 -2283 0

Chromium trioxide -4409 -3178 -1232

Lead Chromate -6004 -3035 -2969

Potassium chromate -597 -3846 -2162

Potasium dichromate -1016 889 -1904

Sodium Chromate -5973 -3811 -2162

Sodium dichromate -2168 -2168 0

Strontium dichromate -6047 -303 -3017

Zinc chromate -5936 -4265 -167

NAC -732 -4667 -2547

EDTA 20936 22301 -1306

CaNa2 EDTA -23713 -20506 -404

Ascorbic acid -1964 -1319 -645

Dimercaprol -4441 -3046 -1306

DMSA -7999 -5222 -2194

DMPS -7491 -513 -2361

Pentetic acid -130 -10232 -2184

Citric acid -2334 -2099 0

Oxalic Acid -7785 -1408 -5077

Tables 10 Docking of protein (JNK+ oxalic acid) and chromium chelators using iGemdock

Interaction with

JNK+OXALIC acid

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8122 -4895 -3227

Calcium Chromate -2162 -954 -1208

Chromium trioxide -441 -3157 -1253

Lead Chromate -590 3734 -2165

Potassium chromate -6061 -3102 -2951

Potassium dichromate -1543 324 -1867

Sodium Chromate -6061 -3147 -2914

Sodium dichromate -30 -30 0

Strontium dichromate -5935 -4236 -1699

Zinc chromate -5879 -3803 -2076

NAC -7354 -4324 -2882

EDTA 11129 9519 1901

CaNa2 EDTA -23714 -20521 -4025

Ascorbic acid 345 671 -326

Dimercaprol -4415 -3027 -1388

DMSA -7986 -5218 -2185

DMPS -7134 -4587 -2548

Pentetic acid -13467 -10757 -2217

Citric acid -3142 -2054 -476

Oxalic Acid -7784 -1405 -5079

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Table 11 Docking of protein (JNK+ CaNa2EDTA) and Chromium chelators using iGemdock

Interaction with

JNK+CaNa2EDTA

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8041 -4772 -3269

Calcium Chromate -1542 -547 -995

Chromium trioxide -4414 -3153 -1261

Lead Chromate -6035 -2799 -3236

Potassium chromate -5976 -382 -2157

Potasium dichromate 1955 3119 -1165

Sodium Chromate -6038 -308 -2958

Sodium dichromate -2824 -2824 0

Strontium dichromate -589 -4062 -1828

Zinc chromate -5893 -3723 -2169

NAC -7917 -5388 -2444

EDTA 56 246 -314

CaNa2 EDTA -23714 -20525 -4021

Ascorbic acid -1111 -104 -1007

Dimercaprol -4644 -3375 -1258

DMSA -7976 -5259 -2137

DMPS -7239 -502 -2137

Pentetic acid -1383 -10755 -2508

Citric acid -037 5 -613

Oxalic Acid -7785 -141 -5076

Table 12 Docking of protein (ERK) and Chromium chelators using iGemdock

Interaction with

ERK

(1ERKPDB)

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -7883 -6175 -1707

Calcium Chromate -6013 -4623 -139

Chromium trioxide -4634 -2053 -2581

Lead Chromate -313 -1735 -577

Potassium chromate -416 -416 0

Potasium dichromate -3149 -2584 -565

Sodium Chromate -6228 -3191 -3038

Sodium dichromate -182 -182 0

Strontium dichromate -5537 -1868 -3669

Zinc chromate -6015 -4631 -1385

NAC 2793 3835 -1009

EDTA -3142 -2941 -065

CaNa2 EDTA -12011 -5554 -5278

Ascorbic Acid -8458 -5697 -2762

Dimercaprol -4661 -3942 -699

DMSA -7417 -6045 -1368

DMPS -1514 0 0

Pentetic acid -11965 -7876 -32226

Citric acid 519 555 523

Oxalic Acid -6236 -233 -3606

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Table 13 Docking of protein (ERK+ pentetic acid) and Chromium chelators using iGemdock

Interaction with ERK

complex (1ERK+pentetic

acid)

S No Chromium Compound amp

Chelators

Energy VDW H bond

Ammonium dichromate -7882 -5197 -2685

Calcium Chromate -98 318 -662

Chromium trioxide -4624 -202 -2604

Lead Chromate -5999 -4599 -14

Potassium chromate -6227 -3189 -3039

Potasium dichromate -1022 -1244 222

Sodium Chromate -6227 -3189 -3039

Sodium dichromate -2814 -2098 -7616

Strontium dichromate -5649 -2554 -3095

Zinc chromate -5996 -4624 -1372

NAC -8226 -6816 -1459

EDTA -1456 109 -1027

CaNa2 EDTA -20005 -18189 -1816

Ascorbic acid -2764 -2064 -7

Dimercaprol -4495 -365 -85

DMSA -7237 -581 -1391

DMPS -7651 -6045 -1606

Pentetic acid -1155 -7461 -3018

Citric acid -2484 -1157 -447

Oxalic Acid -6134 -3589 -2545

Table 14Docking of protein (ERK+ ascorbic acid) and Chromium chelators using iGemdock

Interaction with ERK complex

(1erk+ASCORBIC ACID)

S

No

Chromium Compound amp

Chelators

Energy VDW H

bond

Ammonium dichromate -7883 -5218 -2665

Calcium Chromate 1143 2282 -1139

Chromium trioxide -4435 -3403 -1032

Lead Chromate -6006 -4606 -14

Potassium chromate -5962 -4613 -1349

Potasium dichromate -2855 -2855 0

Sodium Chromate -6224 -3211 -3014

Sodium dichromate -4066 -3534 -532

Strontium dichromate -5956 -4351 -1605

Zinc chromate -5956 -4351 -1605

NAC -7935 -6334 -16

EDTA 16157 15346 1306

CaNa2 EDTA -19928 -17378 -255

Ascorbic acid -554 339 -894

Dimercaprol -4331 -3631 -7

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DMSA -7489 -6234 -125

DMPS -7484 -6234 -125

Pentetic acid -124 -8082 -3491

Citric acid -3156 -2876 -162

Table 15 Docking of protein (ERK+ oxalic acid) and Chromium chelators using iGemdock

Interaction with ERK complex

(1erk+oxalic acid)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -403 098 305

Calcium Chromate 1533 -101 -523

Chromium trioxide -4174 -3055 -1119

Lead Chromate -5997 -4615 -1383

Potassium chromate -6208 -3176 -3032

Potassium dichromate -2164 -118 -983

Sodium Chromate -6023 -4473 -155

Sodium dichromate -37 1109 -1478

Strontium dichromate -6028 -4629 1399

Zinc chromate 6025 -4626 -1399

NAC -6852 -4831 -202

EDTA -2206 -122 -111

CaNa2 EDTA -20573 -18141 -2432

Ascorbic acid -409 098 -305

Dimercaprol -4406 -3619 -787

DMSA -4702 -5949 -1448

DMPS -7485 -6244 -124

Pentetic acid -12386 -8101 -3462

Citric acid 1611 2411 -951

Oxalic Acid -6374 -2514 -386

Table 16 Docking of protein (ERK+ CaNa2EDTA ) and Chromium chelators using iGemdock

Interaction with ERK complex

(1ERK+CaNa2EDTA)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -7887 -5191 -2636

Calcium Chromate -522 -1184 662

Chromium trioxide -4486 -3436 -105

Lead Chromate -6016 -4621 -1395

Potassium chromate -6223 -316 -3063

Potassium dichromate -647 -367 -28

Sodium Chromate -6231 -3216 -3015

Sodium dichromate -1231 1762 -2993

Strontium dichromate -5889 -2889 -2999

Zinc chromate -5963 -4563 -14

NAC -8033 -6505 -1528

EDTA 5419 697 -1249

CaNa2 EDTA -20216 -18332 -1884

Ascorbic acid -522 -1184 662

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Dimercaprol -4634 -3934 -7

DMSA -7122 -4415 -2362

DMPS -7483 -624 -1243

Pentetic acid -11966 -7884 -3202

Citric acid -4752 -4368 0

Oxalic Acid -6188 -1988 -42

Table 17 Docking of protein (p38) and Chromium chelators using iGemdock

Interaction with p38

(1CM8PDB)

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8777 -2025 -6752

Calcium Chromate -5536 -1036 -45

Chromium trioxide -4977 -2323 -2654

Lead Chromate -2162 -1809 -353

Potassium chromate -2295 -699 -1596

Potassium dichromate -002 -215 -213

Sodium Chromate -6005 -3905 0

Sodium dichromate -3052 -3052 0

Strontium dichromate -5848 -1506 -4342

Zinc chromate -5802 -2769 -3033

NAC -2481 -2252 -261

EDTA 717 992 -211

CaNa2 EDTA -5543 -5543 0

Ascorbic acid -8328 -5554 -2774

Dimercaprol -4183 -308 -1103

DMSA 215 1578 -1306

DMPS 2179 1063 11161

Pentetic acid -13594 -6098 -5487

Citric acid 376 -1556 -281

Oxalic Acid -869 123 -6863

Table 18 Docking of protein (p38+pentetic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + pentetic acid CaNa2EDTA -107785 -103145 0

Dimercaprol -419529 -326948 -925811

DMPS -22939 -22939 0

DMSA -771224 -27348 -350675

Ascorbic Acid -833929 -558692 -275237

Ammonium Dichromate -8686 -307137 -561463

Calcium Chromate -554359 -245877 -308482

Chromium Trioxide -444463 -123024 -321439

EDTA 476294 58652 -424288

Lead Chromate -554777 -24525 -309526

NAC -455641 22113 -851623

Potassium Chromate -604149 -394392 -209757

Potassium Dichromate -386133 -209309 -176824

Sodium Chromate -600969 -394303 -206667

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Sodium Dichromate 158287 158287 0

Strontium Chromate -580203 -153466 -426737

Zinc Chromate -587035 -149727 -437308

Oxalic Acid -843359 -299931 -543428

Citric Acid -277511 -130475 -887487

Pentetic Acid -12715 -657513 -409508

Table 19 Docking of protein (p38+ascorbic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + ascorbic acid CaNa2EDTA -552515 -552515 0

Dimercaprol -4102 -34037 -698302

DMPS -253021 -209491 -435298

DMSA -262783 -119413 -175942

Ascorbic Acid -802023 -6209 -181124

Ammonium Dichromate -873531 -319626 -553905

Calcium Chromate -572307 -283614 -288694

Chromium Trioxide -480978 -187094 -293885

EDTA 478337 451106 0863976

Lead Chromate -570902 -249848 -321054

NAC -2499 -224254 -320016

Potassium Chromate -604464 -395626 -208837

Potassium Dichromate -251016 -302943 0519266

Sodium Chromate -604487 -394487 -21

Sodium Dichromate -319878 -264535 -553423

Strontium Chromate -565178 -296697 -268481

Zinc Chromate -56384 -150357 -413482

Oxalic Acid -843349 -301709 -54164

Citric Acid -522187 -245506 -144289

Pentetic Acid -115815 -9522 -176548

Table 20 Docking of protein (p38+oxalic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + oxalic acid CaNa2EDTA -149731 -153167 0

Dimercaprol -419328 -309349 -109979

DMPS -187227 -121285 -659414

DMSA -391809 -264306 -986109

Ascorbic Acid -836065 -555787 -280279

Ammonium Dichromate -862373 -316897 -545477

Calcium Chromate -564483 -293374 -271109

Chromium Trioxide -486079 -215768 -270311

EDTA 354497 937581 -595682

Lead Chromate -554161 -248147 -306014

NAC 60297 63797 -35

Potassium Chromate -603304 -395487 -207817

Potassium Dichromate -842616 0154439 -85806

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Sodium Chromate -602941 -393577 -209365

Sodium Dichromate 208355 339175 -13082

Strontium Chromate -585022 -148232 -43679

Zinc Chromate -552619 -175496 -377122

Oxalic Acid -835422 -290957 -544465

Citric Acid 177157 754635 125058

Pentetic Acid -124389 -715684 -402151

Table 21 Docking of Protein (1cm8+CaNa2EDTA) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + CaNa2EDTA CaNa2EDTA -930812 -472089 -479911

Dimercaprol -39394 -338471 -554695

DMPS 266134 205531 606023

DMSA -92833 -353062 -689857

Ascorbic Acid -841032 -328199 -512833

Ammonium Dichromate -87746 -199707 -677753

Calcium Chromate -57682 -146278 -430542

Chromium Trioxide -483781 -205049 -278732

EDTA -317645 -194949 -133003

Lead Chromate -585776 -151438 -434338

NAC -31914 -305862 -167132

Potassium Chromate -604323 -394323 -21

Potassium Dichromate 279196 300283 -210865

Sodium Chromate -604404 -394996 -209408

Sodium Dichromate -228792 -122196 -106596

Strontium Chromate -576463 -154799 -421664

Zinc Chromate -580112 -15419 -425921

Oxalic Acid -829793 -381892 -447901

Citric Acid 0268638 -609665 -481507

Pentetic Acid -132066 -666871 -451708

Table 22 Docking of protein (1cm8+dimercaprol) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + dimercaprol CaNa2EDTA -881159 -925581 0

Dimercaprol -41031 -320725 -895855

DMPS 200459 263478 -630185

DMSA -224194 -227644 -405143

Ascorbic Acid -80522 -621871 -183349

Ammonium Dichromate -789765 -529891 -259873

Calcium Chromate -576981 -140897 -436084

Chromium Trioxide -489732 -243709 -246023

EDTA 646771 685532 -099332

Lead Chromate -570795 -252699 -318096

NAC -290655 -292751 0

Potassium Chromate -5941 -302974 -291125

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Potassium Dichromate -948656 -445751 -502905

Sodium Chromate -603918 -395351 -208567

Sodium Dichromate -912267 -838976 -07329

Strontium Chromate -553745 -248787 -304958

Zinc Chromate -55295 -245971 -306979

Oxalic Acid -828796 -297951 -530845

Citric Acid -134875 -200122 -277063

Pentetic Acid -129994 -649836 -445202

Table 23 Docking of protein (JNK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK Arsenic pentaoxide -4083 -846 -3237

Trichloro arsenic -189 -189 0

Arsenite -3465 -1147 -2318

DMPS -4184 -310 -1073

DMSA 424 914 -397

CaNa2EDTA -18999 -13775 -3932

Dimercaprol -3126 -2442 -684

Pentetic Acid -975 -622 -2624

Table 24 Docking of Protein (JNK+ Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK + Pentetic acid Arsenic pentaoxide -5003 -3303 -1701

CaNa2EDTA -12312 -7362 -60

Trichloro arsenic -2412 -2412 0

Arsenite -4063 -1422 -2642

DMPS 631 784 -153

DMSA -13 -179 -043

Dimercaprol -4442 -3046 -1396

Table 25 Docking of protein (JNK+ CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK+CaNa2EDTA Arsenic pentaoxide -5112 -279 -2314

Trichloro arsenic -2408 -2408 0

Arsenite -3921 -229 -1631

DMPS -1804 -1804 0

DMSA -1354 -1225 -475

Dimercaprol -4643 -3379 -1264

Table 26 Docking of protein (ERK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 Arsenic pentaoxide -5998 -3488 -251

Trichloro arsenic -2609 -2609 0

Arsenite -4329 -1685 -2644

DMPS -6553 -3354 -2999

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DMSA -1198 -1279 0

CaNa2EDTA -5816 -5816 0

Dimercaprol -4416 -2712 -1704

Pentetic Acid -12534 -7155 -3820

Table 27 Docking of protein (ERK + Pentetic acid ) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + Pentetic acid Arsenic pentaoxide -5989 -345 -2531

CaNa2EDTA -20351 -1837 -1981

Trichloro arsenic -2864 -2864 0

Arsenite -440 -994 -3426

DMPS -6088 -3479 -2608

DMSA -1743 -1735 -134

Dimercaprol -4454 -3011 -1443

Table 28 Docking ofprotein (ERK + CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + CaNa2EDTA Arsenic pentaoxide -5786 -318 -2606

Trichloro arsenic -264 -264 0

Arsenite -4553 -1167 -3386

DMPS -6176 -3895 -2281

DMSA -1928 -1646 -636

Dimercaprol -4377 -2791 -1586

Pentetic Acid -13629 -8383 -3688

Table 29 Docking of protein (p38) and Arsenic chelators using iGemdock

Receptor Ligands Total Energy VDW HBond

1cm8 Arsenic pentaoxide -5774 -185 -3925

Trichloro arsenic -1879 -1879 0

Arsenite -4382 -1405 -2978

DMPS -6079 -2818 -3661

DMSA -2831 408 -1625

CaNa2EDTA -21835 -1171 -7347

Dimercaprol -3663 -1915 -1749

Pentetic Acid -13588 -6108 -547

Table 30 Docking of Protein (p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + Pentetic acid

Arsenic pentaoxide -5639 -1743 -3896

CaNa2EDTA -645 -645 0

Trichloro arsenic -2543 -2543 0

Arsenite -4344 -1361 -2984

DMPS -3128 -1544 -1584

DMSA -1193 -734 -35

Dimercaprol -4211 -3286 -925

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Table 31 Docking of protein ( p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + CaNa2EDTA

Arsenic pentaoxide -5565 -266 -2905

Trichloro arsenic -2459 -2459 0

Arsenite -4202 -1053 -3149

DMPS -2831 -2653 -178

DMSA -3178 -3184 -067

Dimercaprol -4135 -3635 -5

Pentetic acid -13165 -672 -4432

Table 32 Results of protein (JNK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK CaNa2EDTA -1714 -1714 00 00 -1 -10

Dimercaprol -1282 -1282 00 00 -1 -10

DMPS -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

Ascorbic Acid -1642 -1642 00 00 -1 -10

Ammonium Dichromate -1574 -1574 00 00 -1 -10

Calcium Chromate -1363 -1363 00 00 -1 -10

Chromium Trioxide -920 -920 00 00 -1 -10

EDTA -2005 -2005 00 00 -1 -10

Lead Chromate -1171 -1171 00 00 -1 -10

NAC -1467 -1467 00 00 -1 -10

Potassium Chromate -1324 -1324 00 00 -1 -10

Potassium Dichromate -1473 -1473 00 00 -1 -10

Sodium Chromate -1545 -1545 00 00 -1 -10

Sodium Dichromate -1691 -1691 00 00 -1 -10

Strontium Chromate -1116 -1116 00 00 -1 -10

Zinc Chromate -995 -995 00 00 -1 -10

Oxalic Acid -1089 -1089 00 00 -1 -10

Citric Acid -1528 -1528 00 00 -1 -10

Pentetic Acid -2627 -2627 00 00 -1 -10

Table 33 Results of protein (1ERK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1ERK CaNa2EDTA -1751 -1751 00 00 -1 -10

Dimercaprol -1244 -1244 00 00 -1 -10

DMPS -1549 -1549 00 00 -1 -10

DMSA -1710 -1710 00 00 -1 -10

Ascorbic Acid -1710 -1710 00 00 -1 -10

Ammonium Dichromate -1797 -1797 00 00 -1 -10

Calcium Chromate -1354 -1354 00 00 -1 -10

Chromium Trioxide -1024 -1024 00 00 -1 -10

Lead Chromate -1286 -1286 00 00 -1 -10

NAC -1544 -1544 00 00 -1 -10

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Potassium Chromate -1240 -1240 00 00 -1 -10

Potassium Dichromate -1575 -1575 00 00 -1 -10

Sodium Chromate -1483 -1483 00 00 -1 -10

Sodium Dichromate -1837 -1837 00 00 -1 -10

Strontium Chromate -1259 -1259 00 00 -1 -10

Zinc Chromate -1064 -1064 00 00 -1 -10

Oxalic Acid -1125 -1125 00 00 -1 -10

Citric Acid -1666 -1666 00 00 -1 -10

Pentetic Acid -1644 -1644 00 00 -1 -10

Table 34 Results of protein (1cm8) and chromium compounds using HEX

SNo Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8

CaNa2EDTA -1406 -1406 00 00 -1 -10

Dimercaprol -1294 -1294 00 00 -1 -10

DMPS -1569 -1569 00 00 -1 -10

DMSA -1630 -1630 00 00 -1 -10

Ascorbic Acid -1751 -1751 00 00 -1 -10

Ammonium Dichromate -1721 -1721 00 00 -1 -10

Calcium Chromate -1193 -1193 00 00 -1 -10

Chromium Trioxide -833 -833 00 00 -1 -10

Lead Chromate -1121 -1121 00 00 -1 -10

NAC -1386 -1386 00 00 -1 -10

Potassium Chromate -1428 -1428 00 00 -1 -10

Potassium Dichromate -1713 -1713 00 00 -1 -10

Sodium Chromate -1543 -1543 00 00 -1 -10

Sodium Dichromate -1913 -1913 00 00 -1 -10

Strontium Chromate -1111 -1111 00 00 -1 -10

Zinc Chromate -905 -905 00 00 -1 -10

Oxalic Acid -1041 -1041 00 00 -1 -10

Citric Acid -1697 -1697 00 00 -1 -10

Pentetic Acid -2297 -2297 00 00 -1 -10

Table 35 Docking of protein (JNK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK Arsenic pentaoxide -1332 -1332 00 00 -1 -10

Trichloro arsenic -1227 -1227 00 00 -1 -10

Arsenite -970 -970 00 00 -1 -10

Dmps -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

CaNa2EDTA -1282 -1282 00 00 -1 -10

Dimercaprol -2627 -2627 00 00 -1 -10

Pentetic Acid -1714 -1714 00 00 -1 -10

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Table 36 Docking of protein (ERK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

ERK2 Arsenic pentaoxide -1394 -1394 00 00 -1 -10

Trichloro arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

Dmps -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

CaNa2EDTA -1703 -1703 00 00 -1 -10

Dimercaprol -1362 -1362 00 00 -1 -10

Pentetic Acid -2598 -2598 00 00 -1 -10

Table 37 Docking of protein (1cm8) with Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8 Arsenic Pentaoxide -1394 -1394 00 00 -1 -10

Trichloro Arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

DMPS -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

Dimercaprol -1703 -1703 00 00 -1 -10

Pentetic acid -1362 -1362 00 00 -1 -10

CaNa2EDTA -2598 -2598 00 00 -1 -10

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S No Receptor Ligand Etotal Eshape Eforce Eair BMP RMS

Pottasium Chromate -269 -269 00 00 -1 -10

Sodium Chromate -229 -229 00 00 -1 -10

Sodium Dichromate -250 -250 00 00 -1 -10

Strontium Chromate -265 -265 00 00 -1 -10

Zinc Chromate -223 -223 00 00 -1 -10

3 Gh-ChrR (R101A) Chromium Phosphate -1084 -1084 00 00 -1 -10

Pottasium Dichromate -1852 -1852 00 00 -1 -10

Dichromium oxide -472 -472 00 00 -1 -10

Chromium Sulfate -2132 -2132 00 00 -1 -10

Chromium Potassium Sulfate -1918 -1918 00 00 -1 -10

Chromium Acetate -1949 -1949 00 00 -1 -10

Ammonium Dichromate -993 -993 00 00 -1 -10

Calcium Chromate -793 -793 00 00 -1 -10

Chromium Trioxide -549 -549 00 00 -1 -10

Lead Chromate -752 -752 00 00 -1 -10

Pottasium Chromate -792 -792 00 00 -1 -10

Sodium Chromate -844 -844 00 00 -1 -10

Sodium Dichromate -1004 -1004 00 00 -1 -10

Strontium Chromate -727 -727 00 00 -1 -10

Zinc Chromate -531 -531 00 00 -1 -10

Tables 6 Docking of protein (JNK) and Chromium chelators using iGemdock

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8082 -4956 -3126

Calcium chromate -6068 -3059 -3009

Chromium Trioxide -4412 -3155 -1257

Lead chromate -6072 -3076 -2997

Potassium Chromate -5967 -3062 -2905

Potassium dichromate -214 -1647 -493

Sodium chromate -6040 -3175 -2864

Sodium dichromate -2227 -1593 -6350

Strontium dichromate -605 -2978 -3072

Zinc chromate -5916 -4225 -1691

NAC -7399 -5612 -1678

EDTA -465 -208 -257

CaNa2 EDTA 309 5735 -1248

Ascorbic acid -8711 -6213 -2499

Dimercaprol -4629 -3391 -1238

DMSA -7995 -5288 -2123

DMPS -7247 -7975 -2272

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Tables 7 Docking of protein (JNK+Dimercaprol) and Chromium chelators using iGemdock

Interaction with

JNK+Dimercaprol

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -8122 -4898 -3224

Calcium Chromate -3237 -1832 -1405

Chromium trioxide -4412 -3141 -1271

Lead Chromate -6066 -3078 -2988

Potassium chromate -5963 -382 -213

Potasium dichromate -1682 -693 -988

Sodium Chromate -5982 -3838 -2144

Sodium dichromate -64 -255 -386

Strontium dichromate -6031 -2823 -3208

Zinc chromate -6072 -3024 -3048

NAC -7653 -5303 -2395

EDTA -4937 -3107 -1618

CaNa2 EDTA -23713 -20535 -401

Ascorbic Acid 7694 7913 -219

Dimercaprol -4644 -3359 -1284

DMSA -7999 -5254 -2162

DMPS -7195 -4858 -2337

Pentetic acid -13028 -10194 -2192

Citric acid -139 042 087

Oxalic Acid -6002 -332 -2782

Tables 8 Docking of protein (JNK+ pentetic acid) and Chromium chelators using iGemdock

Interaction with

JNK+penteteic acid

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -7863 -5029 -2834

Calcium Chromate -934 361 -1295

Chromium trioxide -4411 -3148 -1263

Lead Chromate -6066 -3017 -3049

Potassium chromate -5989 -3845 -2144

Potasium dichromate -2353 -13 -1053

Sodium Chromate -5984 -3417 -2167

Sodium dichromate -1341 -1341 0

Strontium dichromate -5907 -4023 -1884

Zinc chromate -6051 -3062 -2989

NAC -7241 -5415 -1712

EDTA 5468 6538 -107

CaNa2 EDTA -23713 -20501 -4044

Ascorbic Acid -481 -3436 -1374

Dimercaprol -4662 -3383 -126

DMSA -8004 -5259 -2163

DMPS -7251 -4959 -2292

Pentetic acid -13831 -10828 -2442

Citric acid -4498 -4099 -423

Oxalic Acid -6113 -2151 -3361

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Tables 9 Docking of protein (JNK+ ascorbic acid) and Chromium chelators using iGemdock

Interaction with

JNK+ascorbic acid

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8005 -4418 -3587

Calcium Chromate -2283 -2283 0

Chromium trioxide -4409 -3178 -1232

Lead Chromate -6004 -3035 -2969

Potassium chromate -597 -3846 -2162

Potasium dichromate -1016 889 -1904

Sodium Chromate -5973 -3811 -2162

Sodium dichromate -2168 -2168 0

Strontium dichromate -6047 -303 -3017

Zinc chromate -5936 -4265 -167

NAC -732 -4667 -2547

EDTA 20936 22301 -1306

CaNa2 EDTA -23713 -20506 -404

Ascorbic acid -1964 -1319 -645

Dimercaprol -4441 -3046 -1306

DMSA -7999 -5222 -2194

DMPS -7491 -513 -2361

Pentetic acid -130 -10232 -2184

Citric acid -2334 -2099 0

Oxalic Acid -7785 -1408 -5077

Tables 10 Docking of protein (JNK+ oxalic acid) and chromium chelators using iGemdock

Interaction with

JNK+OXALIC acid

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8122 -4895 -3227

Calcium Chromate -2162 -954 -1208

Chromium trioxide -441 -3157 -1253

Lead Chromate -590 3734 -2165

Potassium chromate -6061 -3102 -2951

Potassium dichromate -1543 324 -1867

Sodium Chromate -6061 -3147 -2914

Sodium dichromate -30 -30 0

Strontium dichromate -5935 -4236 -1699

Zinc chromate -5879 -3803 -2076

NAC -7354 -4324 -2882

EDTA 11129 9519 1901

CaNa2 EDTA -23714 -20521 -4025

Ascorbic acid 345 671 -326

Dimercaprol -4415 -3027 -1388

DMSA -7986 -5218 -2185

DMPS -7134 -4587 -2548

Pentetic acid -13467 -10757 -2217

Citric acid -3142 -2054 -476

Oxalic Acid -7784 -1405 -5079

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Table 11 Docking of protein (JNK+ CaNa2EDTA) and Chromium chelators using iGemdock

Interaction with

JNK+CaNa2EDTA

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8041 -4772 -3269

Calcium Chromate -1542 -547 -995

Chromium trioxide -4414 -3153 -1261

Lead Chromate -6035 -2799 -3236

Potassium chromate -5976 -382 -2157

Potasium dichromate 1955 3119 -1165

Sodium Chromate -6038 -308 -2958

Sodium dichromate -2824 -2824 0

Strontium dichromate -589 -4062 -1828

Zinc chromate -5893 -3723 -2169

NAC -7917 -5388 -2444

EDTA 56 246 -314

CaNa2 EDTA -23714 -20525 -4021

Ascorbic acid -1111 -104 -1007

Dimercaprol -4644 -3375 -1258

DMSA -7976 -5259 -2137

DMPS -7239 -502 -2137

Pentetic acid -1383 -10755 -2508

Citric acid -037 5 -613

Oxalic Acid -7785 -141 -5076

Table 12 Docking of protein (ERK) and Chromium chelators using iGemdock

Interaction with

ERK

(1ERKPDB)

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -7883 -6175 -1707

Calcium Chromate -6013 -4623 -139

Chromium trioxide -4634 -2053 -2581

Lead Chromate -313 -1735 -577

Potassium chromate -416 -416 0

Potasium dichromate -3149 -2584 -565

Sodium Chromate -6228 -3191 -3038

Sodium dichromate -182 -182 0

Strontium dichromate -5537 -1868 -3669

Zinc chromate -6015 -4631 -1385

NAC 2793 3835 -1009

EDTA -3142 -2941 -065

CaNa2 EDTA -12011 -5554 -5278

Ascorbic Acid -8458 -5697 -2762

Dimercaprol -4661 -3942 -699

DMSA -7417 -6045 -1368

DMPS -1514 0 0

Pentetic acid -11965 -7876 -32226

Citric acid 519 555 523

Oxalic Acid -6236 -233 -3606

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Table 13 Docking of protein (ERK+ pentetic acid) and Chromium chelators using iGemdock

Interaction with ERK

complex (1ERK+pentetic

acid)

S No Chromium Compound amp

Chelators

Energy VDW H bond

Ammonium dichromate -7882 -5197 -2685

Calcium Chromate -98 318 -662

Chromium trioxide -4624 -202 -2604

Lead Chromate -5999 -4599 -14

Potassium chromate -6227 -3189 -3039

Potasium dichromate -1022 -1244 222

Sodium Chromate -6227 -3189 -3039

Sodium dichromate -2814 -2098 -7616

Strontium dichromate -5649 -2554 -3095

Zinc chromate -5996 -4624 -1372

NAC -8226 -6816 -1459

EDTA -1456 109 -1027

CaNa2 EDTA -20005 -18189 -1816

Ascorbic acid -2764 -2064 -7

Dimercaprol -4495 -365 -85

DMSA -7237 -581 -1391

DMPS -7651 -6045 -1606

Pentetic acid -1155 -7461 -3018

Citric acid -2484 -1157 -447

Oxalic Acid -6134 -3589 -2545

Table 14Docking of protein (ERK+ ascorbic acid) and Chromium chelators using iGemdock

Interaction with ERK complex

(1erk+ASCORBIC ACID)

S

No

Chromium Compound amp

Chelators

Energy VDW H

bond

Ammonium dichromate -7883 -5218 -2665

Calcium Chromate 1143 2282 -1139

Chromium trioxide -4435 -3403 -1032

Lead Chromate -6006 -4606 -14

Potassium chromate -5962 -4613 -1349

Potasium dichromate -2855 -2855 0

Sodium Chromate -6224 -3211 -3014

Sodium dichromate -4066 -3534 -532

Strontium dichromate -5956 -4351 -1605

Zinc chromate -5956 -4351 -1605

NAC -7935 -6334 -16

EDTA 16157 15346 1306

CaNa2 EDTA -19928 -17378 -255

Ascorbic acid -554 339 -894

Dimercaprol -4331 -3631 -7

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DMSA -7489 -6234 -125

DMPS -7484 -6234 -125

Pentetic acid -124 -8082 -3491

Citric acid -3156 -2876 -162

Table 15 Docking of protein (ERK+ oxalic acid) and Chromium chelators using iGemdock

Interaction with ERK complex

(1erk+oxalic acid)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -403 098 305

Calcium Chromate 1533 -101 -523

Chromium trioxide -4174 -3055 -1119

Lead Chromate -5997 -4615 -1383

Potassium chromate -6208 -3176 -3032

Potassium dichromate -2164 -118 -983

Sodium Chromate -6023 -4473 -155

Sodium dichromate -37 1109 -1478

Strontium dichromate -6028 -4629 1399

Zinc chromate 6025 -4626 -1399

NAC -6852 -4831 -202

EDTA -2206 -122 -111

CaNa2 EDTA -20573 -18141 -2432

Ascorbic acid -409 098 -305

Dimercaprol -4406 -3619 -787

DMSA -4702 -5949 -1448

DMPS -7485 -6244 -124

Pentetic acid -12386 -8101 -3462

Citric acid 1611 2411 -951

Oxalic Acid -6374 -2514 -386

Table 16 Docking of protein (ERK+ CaNa2EDTA ) and Chromium chelators using iGemdock

Interaction with ERK complex

(1ERK+CaNa2EDTA)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -7887 -5191 -2636

Calcium Chromate -522 -1184 662

Chromium trioxide -4486 -3436 -105

Lead Chromate -6016 -4621 -1395

Potassium chromate -6223 -316 -3063

Potassium dichromate -647 -367 -28

Sodium Chromate -6231 -3216 -3015

Sodium dichromate -1231 1762 -2993

Strontium dichromate -5889 -2889 -2999

Zinc chromate -5963 -4563 -14

NAC -8033 -6505 -1528

EDTA 5419 697 -1249

CaNa2 EDTA -20216 -18332 -1884

Ascorbic acid -522 -1184 662

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Dimercaprol -4634 -3934 -7

DMSA -7122 -4415 -2362

DMPS -7483 -624 -1243

Pentetic acid -11966 -7884 -3202

Citric acid -4752 -4368 0

Oxalic Acid -6188 -1988 -42

Table 17 Docking of protein (p38) and Chromium chelators using iGemdock

Interaction with p38

(1CM8PDB)

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8777 -2025 -6752

Calcium Chromate -5536 -1036 -45

Chromium trioxide -4977 -2323 -2654

Lead Chromate -2162 -1809 -353

Potassium chromate -2295 -699 -1596

Potassium dichromate -002 -215 -213

Sodium Chromate -6005 -3905 0

Sodium dichromate -3052 -3052 0

Strontium dichromate -5848 -1506 -4342

Zinc chromate -5802 -2769 -3033

NAC -2481 -2252 -261

EDTA 717 992 -211

CaNa2 EDTA -5543 -5543 0

Ascorbic acid -8328 -5554 -2774

Dimercaprol -4183 -308 -1103

DMSA 215 1578 -1306

DMPS 2179 1063 11161

Pentetic acid -13594 -6098 -5487

Citric acid 376 -1556 -281

Oxalic Acid -869 123 -6863

Table 18 Docking of protein (p38+pentetic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + pentetic acid CaNa2EDTA -107785 -103145 0

Dimercaprol -419529 -326948 -925811

DMPS -22939 -22939 0

DMSA -771224 -27348 -350675

Ascorbic Acid -833929 -558692 -275237

Ammonium Dichromate -8686 -307137 -561463

Calcium Chromate -554359 -245877 -308482

Chromium Trioxide -444463 -123024 -321439

EDTA 476294 58652 -424288

Lead Chromate -554777 -24525 -309526

NAC -455641 22113 -851623

Potassium Chromate -604149 -394392 -209757

Potassium Dichromate -386133 -209309 -176824

Sodium Chromate -600969 -394303 -206667

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Sodium Dichromate 158287 158287 0

Strontium Chromate -580203 -153466 -426737

Zinc Chromate -587035 -149727 -437308

Oxalic Acid -843359 -299931 -543428

Citric Acid -277511 -130475 -887487

Pentetic Acid -12715 -657513 -409508

Table 19 Docking of protein (p38+ascorbic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + ascorbic acid CaNa2EDTA -552515 -552515 0

Dimercaprol -4102 -34037 -698302

DMPS -253021 -209491 -435298

DMSA -262783 -119413 -175942

Ascorbic Acid -802023 -6209 -181124

Ammonium Dichromate -873531 -319626 -553905

Calcium Chromate -572307 -283614 -288694

Chromium Trioxide -480978 -187094 -293885

EDTA 478337 451106 0863976

Lead Chromate -570902 -249848 -321054

NAC -2499 -224254 -320016

Potassium Chromate -604464 -395626 -208837

Potassium Dichromate -251016 -302943 0519266

Sodium Chromate -604487 -394487 -21

Sodium Dichromate -319878 -264535 -553423

Strontium Chromate -565178 -296697 -268481

Zinc Chromate -56384 -150357 -413482

Oxalic Acid -843349 -301709 -54164

Citric Acid -522187 -245506 -144289

Pentetic Acid -115815 -9522 -176548

Table 20 Docking of protein (p38+oxalic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + oxalic acid CaNa2EDTA -149731 -153167 0

Dimercaprol -419328 -309349 -109979

DMPS -187227 -121285 -659414

DMSA -391809 -264306 -986109

Ascorbic Acid -836065 -555787 -280279

Ammonium Dichromate -862373 -316897 -545477

Calcium Chromate -564483 -293374 -271109

Chromium Trioxide -486079 -215768 -270311

EDTA 354497 937581 -595682

Lead Chromate -554161 -248147 -306014

NAC 60297 63797 -35

Potassium Chromate -603304 -395487 -207817

Potassium Dichromate -842616 0154439 -85806

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Sodium Chromate -602941 -393577 -209365

Sodium Dichromate 208355 339175 -13082

Strontium Chromate -585022 -148232 -43679

Zinc Chromate -552619 -175496 -377122

Oxalic Acid -835422 -290957 -544465

Citric Acid 177157 754635 125058

Pentetic Acid -124389 -715684 -402151

Table 21 Docking of Protein (1cm8+CaNa2EDTA) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + CaNa2EDTA CaNa2EDTA -930812 -472089 -479911

Dimercaprol -39394 -338471 -554695

DMPS 266134 205531 606023

DMSA -92833 -353062 -689857

Ascorbic Acid -841032 -328199 -512833

Ammonium Dichromate -87746 -199707 -677753

Calcium Chromate -57682 -146278 -430542

Chromium Trioxide -483781 -205049 -278732

EDTA -317645 -194949 -133003

Lead Chromate -585776 -151438 -434338

NAC -31914 -305862 -167132

Potassium Chromate -604323 -394323 -21

Potassium Dichromate 279196 300283 -210865

Sodium Chromate -604404 -394996 -209408

Sodium Dichromate -228792 -122196 -106596

Strontium Chromate -576463 -154799 -421664

Zinc Chromate -580112 -15419 -425921

Oxalic Acid -829793 -381892 -447901

Citric Acid 0268638 -609665 -481507

Pentetic Acid -132066 -666871 -451708

Table 22 Docking of protein (1cm8+dimercaprol) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + dimercaprol CaNa2EDTA -881159 -925581 0

Dimercaprol -41031 -320725 -895855

DMPS 200459 263478 -630185

DMSA -224194 -227644 -405143

Ascorbic Acid -80522 -621871 -183349

Ammonium Dichromate -789765 -529891 -259873

Calcium Chromate -576981 -140897 -436084

Chromium Trioxide -489732 -243709 -246023

EDTA 646771 685532 -099332

Lead Chromate -570795 -252699 -318096

NAC -290655 -292751 0

Potassium Chromate -5941 -302974 -291125

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Potassium Dichromate -948656 -445751 -502905

Sodium Chromate -603918 -395351 -208567

Sodium Dichromate -912267 -838976 -07329

Strontium Chromate -553745 -248787 -304958

Zinc Chromate -55295 -245971 -306979

Oxalic Acid -828796 -297951 -530845

Citric Acid -134875 -200122 -277063

Pentetic Acid -129994 -649836 -445202

Table 23 Docking of protein (JNK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK Arsenic pentaoxide -4083 -846 -3237

Trichloro arsenic -189 -189 0

Arsenite -3465 -1147 -2318

DMPS -4184 -310 -1073

DMSA 424 914 -397

CaNa2EDTA -18999 -13775 -3932

Dimercaprol -3126 -2442 -684

Pentetic Acid -975 -622 -2624

Table 24 Docking of Protein (JNK+ Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK + Pentetic acid Arsenic pentaoxide -5003 -3303 -1701

CaNa2EDTA -12312 -7362 -60

Trichloro arsenic -2412 -2412 0

Arsenite -4063 -1422 -2642

DMPS 631 784 -153

DMSA -13 -179 -043

Dimercaprol -4442 -3046 -1396

Table 25 Docking of protein (JNK+ CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK+CaNa2EDTA Arsenic pentaoxide -5112 -279 -2314

Trichloro arsenic -2408 -2408 0

Arsenite -3921 -229 -1631

DMPS -1804 -1804 0

DMSA -1354 -1225 -475

Dimercaprol -4643 -3379 -1264

Table 26 Docking of protein (ERK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 Arsenic pentaoxide -5998 -3488 -251

Trichloro arsenic -2609 -2609 0

Arsenite -4329 -1685 -2644

DMPS -6553 -3354 -2999

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DMSA -1198 -1279 0

CaNa2EDTA -5816 -5816 0

Dimercaprol -4416 -2712 -1704

Pentetic Acid -12534 -7155 -3820

Table 27 Docking of protein (ERK + Pentetic acid ) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + Pentetic acid Arsenic pentaoxide -5989 -345 -2531

CaNa2EDTA -20351 -1837 -1981

Trichloro arsenic -2864 -2864 0

Arsenite -440 -994 -3426

DMPS -6088 -3479 -2608

DMSA -1743 -1735 -134

Dimercaprol -4454 -3011 -1443

Table 28 Docking ofprotein (ERK + CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + CaNa2EDTA Arsenic pentaoxide -5786 -318 -2606

Trichloro arsenic -264 -264 0

Arsenite -4553 -1167 -3386

DMPS -6176 -3895 -2281

DMSA -1928 -1646 -636

Dimercaprol -4377 -2791 -1586

Pentetic Acid -13629 -8383 -3688

Table 29 Docking of protein (p38) and Arsenic chelators using iGemdock

Receptor Ligands Total Energy VDW HBond

1cm8 Arsenic pentaoxide -5774 -185 -3925

Trichloro arsenic -1879 -1879 0

Arsenite -4382 -1405 -2978

DMPS -6079 -2818 -3661

DMSA -2831 408 -1625

CaNa2EDTA -21835 -1171 -7347

Dimercaprol -3663 -1915 -1749

Pentetic Acid -13588 -6108 -547

Table 30 Docking of Protein (p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + Pentetic acid

Arsenic pentaoxide -5639 -1743 -3896

CaNa2EDTA -645 -645 0

Trichloro arsenic -2543 -2543 0

Arsenite -4344 -1361 -2984

DMPS -3128 -1544 -1584

DMSA -1193 -734 -35

Dimercaprol -4211 -3286 -925

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Table 31 Docking of protein ( p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + CaNa2EDTA

Arsenic pentaoxide -5565 -266 -2905

Trichloro arsenic -2459 -2459 0

Arsenite -4202 -1053 -3149

DMPS -2831 -2653 -178

DMSA -3178 -3184 -067

Dimercaprol -4135 -3635 -5

Pentetic acid -13165 -672 -4432

Table 32 Results of protein (JNK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK CaNa2EDTA -1714 -1714 00 00 -1 -10

Dimercaprol -1282 -1282 00 00 -1 -10

DMPS -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

Ascorbic Acid -1642 -1642 00 00 -1 -10

Ammonium Dichromate -1574 -1574 00 00 -1 -10

Calcium Chromate -1363 -1363 00 00 -1 -10

Chromium Trioxide -920 -920 00 00 -1 -10

EDTA -2005 -2005 00 00 -1 -10

Lead Chromate -1171 -1171 00 00 -1 -10

NAC -1467 -1467 00 00 -1 -10

Potassium Chromate -1324 -1324 00 00 -1 -10

Potassium Dichromate -1473 -1473 00 00 -1 -10

Sodium Chromate -1545 -1545 00 00 -1 -10

Sodium Dichromate -1691 -1691 00 00 -1 -10

Strontium Chromate -1116 -1116 00 00 -1 -10

Zinc Chromate -995 -995 00 00 -1 -10

Oxalic Acid -1089 -1089 00 00 -1 -10

Citric Acid -1528 -1528 00 00 -1 -10

Pentetic Acid -2627 -2627 00 00 -1 -10

Table 33 Results of protein (1ERK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1ERK CaNa2EDTA -1751 -1751 00 00 -1 -10

Dimercaprol -1244 -1244 00 00 -1 -10

DMPS -1549 -1549 00 00 -1 -10

DMSA -1710 -1710 00 00 -1 -10

Ascorbic Acid -1710 -1710 00 00 -1 -10

Ammonium Dichromate -1797 -1797 00 00 -1 -10

Calcium Chromate -1354 -1354 00 00 -1 -10

Chromium Trioxide -1024 -1024 00 00 -1 -10

Lead Chromate -1286 -1286 00 00 -1 -10

NAC -1544 -1544 00 00 -1 -10

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Potassium Chromate -1240 -1240 00 00 -1 -10

Potassium Dichromate -1575 -1575 00 00 -1 -10

Sodium Chromate -1483 -1483 00 00 -1 -10

Sodium Dichromate -1837 -1837 00 00 -1 -10

Strontium Chromate -1259 -1259 00 00 -1 -10

Zinc Chromate -1064 -1064 00 00 -1 -10

Oxalic Acid -1125 -1125 00 00 -1 -10

Citric Acid -1666 -1666 00 00 -1 -10

Pentetic Acid -1644 -1644 00 00 -1 -10

Table 34 Results of protein (1cm8) and chromium compounds using HEX

SNo Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8

CaNa2EDTA -1406 -1406 00 00 -1 -10

Dimercaprol -1294 -1294 00 00 -1 -10

DMPS -1569 -1569 00 00 -1 -10

DMSA -1630 -1630 00 00 -1 -10

Ascorbic Acid -1751 -1751 00 00 -1 -10

Ammonium Dichromate -1721 -1721 00 00 -1 -10

Calcium Chromate -1193 -1193 00 00 -1 -10

Chromium Trioxide -833 -833 00 00 -1 -10

Lead Chromate -1121 -1121 00 00 -1 -10

NAC -1386 -1386 00 00 -1 -10

Potassium Chromate -1428 -1428 00 00 -1 -10

Potassium Dichromate -1713 -1713 00 00 -1 -10

Sodium Chromate -1543 -1543 00 00 -1 -10

Sodium Dichromate -1913 -1913 00 00 -1 -10

Strontium Chromate -1111 -1111 00 00 -1 -10

Zinc Chromate -905 -905 00 00 -1 -10

Oxalic Acid -1041 -1041 00 00 -1 -10

Citric Acid -1697 -1697 00 00 -1 -10

Pentetic Acid -2297 -2297 00 00 -1 -10

Table 35 Docking of protein (JNK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK Arsenic pentaoxide -1332 -1332 00 00 -1 -10

Trichloro arsenic -1227 -1227 00 00 -1 -10

Arsenite -970 -970 00 00 -1 -10

Dmps -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

CaNa2EDTA -1282 -1282 00 00 -1 -10

Dimercaprol -2627 -2627 00 00 -1 -10

Pentetic Acid -1714 -1714 00 00 -1 -10

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Table 36 Docking of protein (ERK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

ERK2 Arsenic pentaoxide -1394 -1394 00 00 -1 -10

Trichloro arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

Dmps -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

CaNa2EDTA -1703 -1703 00 00 -1 -10

Dimercaprol -1362 -1362 00 00 -1 -10

Pentetic Acid -2598 -2598 00 00 -1 -10

Table 37 Docking of protein (1cm8) with Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8 Arsenic Pentaoxide -1394 -1394 00 00 -1 -10

Trichloro Arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

DMPS -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

Dimercaprol -1703 -1703 00 00 -1 -10

Pentetic acid -1362 -1362 00 00 -1 -10

CaNa2EDTA -2598 -2598 00 00 -1 -10

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Tables 7 Docking of protein (JNK+Dimercaprol) and Chromium chelators using iGemdock

Interaction with

JNK+Dimercaprol

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -8122 -4898 -3224

Calcium Chromate -3237 -1832 -1405

Chromium trioxide -4412 -3141 -1271

Lead Chromate -6066 -3078 -2988

Potassium chromate -5963 -382 -213

Potasium dichromate -1682 -693 -988

Sodium Chromate -5982 -3838 -2144

Sodium dichromate -64 -255 -386

Strontium dichromate -6031 -2823 -3208

Zinc chromate -6072 -3024 -3048

NAC -7653 -5303 -2395

EDTA -4937 -3107 -1618

CaNa2 EDTA -23713 -20535 -401

Ascorbic Acid 7694 7913 -219

Dimercaprol -4644 -3359 -1284

DMSA -7999 -5254 -2162

DMPS -7195 -4858 -2337

Pentetic acid -13028 -10194 -2192

Citric acid -139 042 087

Oxalic Acid -6002 -332 -2782

Tables 8 Docking of protein (JNK+ pentetic acid) and Chromium chelators using iGemdock

Interaction with

JNK+penteteic acid

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -7863 -5029 -2834

Calcium Chromate -934 361 -1295

Chromium trioxide -4411 -3148 -1263

Lead Chromate -6066 -3017 -3049

Potassium chromate -5989 -3845 -2144

Potasium dichromate -2353 -13 -1053

Sodium Chromate -5984 -3417 -2167

Sodium dichromate -1341 -1341 0

Strontium dichromate -5907 -4023 -1884

Zinc chromate -6051 -3062 -2989

NAC -7241 -5415 -1712

EDTA 5468 6538 -107

CaNa2 EDTA -23713 -20501 -4044

Ascorbic Acid -481 -3436 -1374

Dimercaprol -4662 -3383 -126

DMSA -8004 -5259 -2163

DMPS -7251 -4959 -2292

Pentetic acid -13831 -10828 -2442

Citric acid -4498 -4099 -423

Oxalic Acid -6113 -2151 -3361

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Tables 9 Docking of protein (JNK+ ascorbic acid) and Chromium chelators using iGemdock

Interaction with

JNK+ascorbic acid

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8005 -4418 -3587

Calcium Chromate -2283 -2283 0

Chromium trioxide -4409 -3178 -1232

Lead Chromate -6004 -3035 -2969

Potassium chromate -597 -3846 -2162

Potasium dichromate -1016 889 -1904

Sodium Chromate -5973 -3811 -2162

Sodium dichromate -2168 -2168 0

Strontium dichromate -6047 -303 -3017

Zinc chromate -5936 -4265 -167

NAC -732 -4667 -2547

EDTA 20936 22301 -1306

CaNa2 EDTA -23713 -20506 -404

Ascorbic acid -1964 -1319 -645

Dimercaprol -4441 -3046 -1306

DMSA -7999 -5222 -2194

DMPS -7491 -513 -2361

Pentetic acid -130 -10232 -2184

Citric acid -2334 -2099 0

Oxalic Acid -7785 -1408 -5077

Tables 10 Docking of protein (JNK+ oxalic acid) and chromium chelators using iGemdock

Interaction with

JNK+OXALIC acid

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8122 -4895 -3227

Calcium Chromate -2162 -954 -1208

Chromium trioxide -441 -3157 -1253

Lead Chromate -590 3734 -2165

Potassium chromate -6061 -3102 -2951

Potassium dichromate -1543 324 -1867

Sodium Chromate -6061 -3147 -2914

Sodium dichromate -30 -30 0

Strontium dichromate -5935 -4236 -1699

Zinc chromate -5879 -3803 -2076

NAC -7354 -4324 -2882

EDTA 11129 9519 1901

CaNa2 EDTA -23714 -20521 -4025

Ascorbic acid 345 671 -326

Dimercaprol -4415 -3027 -1388

DMSA -7986 -5218 -2185

DMPS -7134 -4587 -2548

Pentetic acid -13467 -10757 -2217

Citric acid -3142 -2054 -476

Oxalic Acid -7784 -1405 -5079

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Table 11 Docking of protein (JNK+ CaNa2EDTA) and Chromium chelators using iGemdock

Interaction with

JNK+CaNa2EDTA

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8041 -4772 -3269

Calcium Chromate -1542 -547 -995

Chromium trioxide -4414 -3153 -1261

Lead Chromate -6035 -2799 -3236

Potassium chromate -5976 -382 -2157

Potasium dichromate 1955 3119 -1165

Sodium Chromate -6038 -308 -2958

Sodium dichromate -2824 -2824 0

Strontium dichromate -589 -4062 -1828

Zinc chromate -5893 -3723 -2169

NAC -7917 -5388 -2444

EDTA 56 246 -314

CaNa2 EDTA -23714 -20525 -4021

Ascorbic acid -1111 -104 -1007

Dimercaprol -4644 -3375 -1258

DMSA -7976 -5259 -2137

DMPS -7239 -502 -2137

Pentetic acid -1383 -10755 -2508

Citric acid -037 5 -613

Oxalic Acid -7785 -141 -5076

Table 12 Docking of protein (ERK) and Chromium chelators using iGemdock

Interaction with

ERK

(1ERKPDB)

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -7883 -6175 -1707

Calcium Chromate -6013 -4623 -139

Chromium trioxide -4634 -2053 -2581

Lead Chromate -313 -1735 -577

Potassium chromate -416 -416 0

Potasium dichromate -3149 -2584 -565

Sodium Chromate -6228 -3191 -3038

Sodium dichromate -182 -182 0

Strontium dichromate -5537 -1868 -3669

Zinc chromate -6015 -4631 -1385

NAC 2793 3835 -1009

EDTA -3142 -2941 -065

CaNa2 EDTA -12011 -5554 -5278

Ascorbic Acid -8458 -5697 -2762

Dimercaprol -4661 -3942 -699

DMSA -7417 -6045 -1368

DMPS -1514 0 0

Pentetic acid -11965 -7876 -32226

Citric acid 519 555 523

Oxalic Acid -6236 -233 -3606

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Table 13 Docking of protein (ERK+ pentetic acid) and Chromium chelators using iGemdock

Interaction with ERK

complex (1ERK+pentetic

acid)

S No Chromium Compound amp

Chelators

Energy VDW H bond

Ammonium dichromate -7882 -5197 -2685

Calcium Chromate -98 318 -662

Chromium trioxide -4624 -202 -2604

Lead Chromate -5999 -4599 -14

Potassium chromate -6227 -3189 -3039

Potasium dichromate -1022 -1244 222

Sodium Chromate -6227 -3189 -3039

Sodium dichromate -2814 -2098 -7616

Strontium dichromate -5649 -2554 -3095

Zinc chromate -5996 -4624 -1372

NAC -8226 -6816 -1459

EDTA -1456 109 -1027

CaNa2 EDTA -20005 -18189 -1816

Ascorbic acid -2764 -2064 -7

Dimercaprol -4495 -365 -85

DMSA -7237 -581 -1391

DMPS -7651 -6045 -1606

Pentetic acid -1155 -7461 -3018

Citric acid -2484 -1157 -447

Oxalic Acid -6134 -3589 -2545

Table 14Docking of protein (ERK+ ascorbic acid) and Chromium chelators using iGemdock

Interaction with ERK complex

(1erk+ASCORBIC ACID)

S

No

Chromium Compound amp

Chelators

Energy VDW H

bond

Ammonium dichromate -7883 -5218 -2665

Calcium Chromate 1143 2282 -1139

Chromium trioxide -4435 -3403 -1032

Lead Chromate -6006 -4606 -14

Potassium chromate -5962 -4613 -1349

Potasium dichromate -2855 -2855 0

Sodium Chromate -6224 -3211 -3014

Sodium dichromate -4066 -3534 -532

Strontium dichromate -5956 -4351 -1605

Zinc chromate -5956 -4351 -1605

NAC -7935 -6334 -16

EDTA 16157 15346 1306

CaNa2 EDTA -19928 -17378 -255

Ascorbic acid -554 339 -894

Dimercaprol -4331 -3631 -7

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DMSA -7489 -6234 -125

DMPS -7484 -6234 -125

Pentetic acid -124 -8082 -3491

Citric acid -3156 -2876 -162

Table 15 Docking of protein (ERK+ oxalic acid) and Chromium chelators using iGemdock

Interaction with ERK complex

(1erk+oxalic acid)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -403 098 305

Calcium Chromate 1533 -101 -523

Chromium trioxide -4174 -3055 -1119

Lead Chromate -5997 -4615 -1383

Potassium chromate -6208 -3176 -3032

Potassium dichromate -2164 -118 -983

Sodium Chromate -6023 -4473 -155

Sodium dichromate -37 1109 -1478

Strontium dichromate -6028 -4629 1399

Zinc chromate 6025 -4626 -1399

NAC -6852 -4831 -202

EDTA -2206 -122 -111

CaNa2 EDTA -20573 -18141 -2432

Ascorbic acid -409 098 -305

Dimercaprol -4406 -3619 -787

DMSA -4702 -5949 -1448

DMPS -7485 -6244 -124

Pentetic acid -12386 -8101 -3462

Citric acid 1611 2411 -951

Oxalic Acid -6374 -2514 -386

Table 16 Docking of protein (ERK+ CaNa2EDTA ) and Chromium chelators using iGemdock

Interaction with ERK complex

(1ERK+CaNa2EDTA)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -7887 -5191 -2636

Calcium Chromate -522 -1184 662

Chromium trioxide -4486 -3436 -105

Lead Chromate -6016 -4621 -1395

Potassium chromate -6223 -316 -3063

Potassium dichromate -647 -367 -28

Sodium Chromate -6231 -3216 -3015

Sodium dichromate -1231 1762 -2993

Strontium dichromate -5889 -2889 -2999

Zinc chromate -5963 -4563 -14

NAC -8033 -6505 -1528

EDTA 5419 697 -1249

CaNa2 EDTA -20216 -18332 -1884

Ascorbic acid -522 -1184 662

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Dimercaprol -4634 -3934 -7

DMSA -7122 -4415 -2362

DMPS -7483 -624 -1243

Pentetic acid -11966 -7884 -3202

Citric acid -4752 -4368 0

Oxalic Acid -6188 -1988 -42

Table 17 Docking of protein (p38) and Chromium chelators using iGemdock

Interaction with p38

(1CM8PDB)

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8777 -2025 -6752

Calcium Chromate -5536 -1036 -45

Chromium trioxide -4977 -2323 -2654

Lead Chromate -2162 -1809 -353

Potassium chromate -2295 -699 -1596

Potassium dichromate -002 -215 -213

Sodium Chromate -6005 -3905 0

Sodium dichromate -3052 -3052 0

Strontium dichromate -5848 -1506 -4342

Zinc chromate -5802 -2769 -3033

NAC -2481 -2252 -261

EDTA 717 992 -211

CaNa2 EDTA -5543 -5543 0

Ascorbic acid -8328 -5554 -2774

Dimercaprol -4183 -308 -1103

DMSA 215 1578 -1306

DMPS 2179 1063 11161

Pentetic acid -13594 -6098 -5487

Citric acid 376 -1556 -281

Oxalic Acid -869 123 -6863

Table 18 Docking of protein (p38+pentetic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + pentetic acid CaNa2EDTA -107785 -103145 0

Dimercaprol -419529 -326948 -925811

DMPS -22939 -22939 0

DMSA -771224 -27348 -350675

Ascorbic Acid -833929 -558692 -275237

Ammonium Dichromate -8686 -307137 -561463

Calcium Chromate -554359 -245877 -308482

Chromium Trioxide -444463 -123024 -321439

EDTA 476294 58652 -424288

Lead Chromate -554777 -24525 -309526

NAC -455641 22113 -851623

Potassium Chromate -604149 -394392 -209757

Potassium Dichromate -386133 -209309 -176824

Sodium Chromate -600969 -394303 -206667

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Sodium Dichromate 158287 158287 0

Strontium Chromate -580203 -153466 -426737

Zinc Chromate -587035 -149727 -437308

Oxalic Acid -843359 -299931 -543428

Citric Acid -277511 -130475 -887487

Pentetic Acid -12715 -657513 -409508

Table 19 Docking of protein (p38+ascorbic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + ascorbic acid CaNa2EDTA -552515 -552515 0

Dimercaprol -4102 -34037 -698302

DMPS -253021 -209491 -435298

DMSA -262783 -119413 -175942

Ascorbic Acid -802023 -6209 -181124

Ammonium Dichromate -873531 -319626 -553905

Calcium Chromate -572307 -283614 -288694

Chromium Trioxide -480978 -187094 -293885

EDTA 478337 451106 0863976

Lead Chromate -570902 -249848 -321054

NAC -2499 -224254 -320016

Potassium Chromate -604464 -395626 -208837

Potassium Dichromate -251016 -302943 0519266

Sodium Chromate -604487 -394487 -21

Sodium Dichromate -319878 -264535 -553423

Strontium Chromate -565178 -296697 -268481

Zinc Chromate -56384 -150357 -413482

Oxalic Acid -843349 -301709 -54164

Citric Acid -522187 -245506 -144289

Pentetic Acid -115815 -9522 -176548

Table 20 Docking of protein (p38+oxalic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + oxalic acid CaNa2EDTA -149731 -153167 0

Dimercaprol -419328 -309349 -109979

DMPS -187227 -121285 -659414

DMSA -391809 -264306 -986109

Ascorbic Acid -836065 -555787 -280279

Ammonium Dichromate -862373 -316897 -545477

Calcium Chromate -564483 -293374 -271109

Chromium Trioxide -486079 -215768 -270311

EDTA 354497 937581 -595682

Lead Chromate -554161 -248147 -306014

NAC 60297 63797 -35

Potassium Chromate -603304 -395487 -207817

Potassium Dichromate -842616 0154439 -85806

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Sodium Chromate -602941 -393577 -209365

Sodium Dichromate 208355 339175 -13082

Strontium Chromate -585022 -148232 -43679

Zinc Chromate -552619 -175496 -377122

Oxalic Acid -835422 -290957 -544465

Citric Acid 177157 754635 125058

Pentetic Acid -124389 -715684 -402151

Table 21 Docking of Protein (1cm8+CaNa2EDTA) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + CaNa2EDTA CaNa2EDTA -930812 -472089 -479911

Dimercaprol -39394 -338471 -554695

DMPS 266134 205531 606023

DMSA -92833 -353062 -689857

Ascorbic Acid -841032 -328199 -512833

Ammonium Dichromate -87746 -199707 -677753

Calcium Chromate -57682 -146278 -430542

Chromium Trioxide -483781 -205049 -278732

EDTA -317645 -194949 -133003

Lead Chromate -585776 -151438 -434338

NAC -31914 -305862 -167132

Potassium Chromate -604323 -394323 -21

Potassium Dichromate 279196 300283 -210865

Sodium Chromate -604404 -394996 -209408

Sodium Dichromate -228792 -122196 -106596

Strontium Chromate -576463 -154799 -421664

Zinc Chromate -580112 -15419 -425921

Oxalic Acid -829793 -381892 -447901

Citric Acid 0268638 -609665 -481507

Pentetic Acid -132066 -666871 -451708

Table 22 Docking of protein (1cm8+dimercaprol) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + dimercaprol CaNa2EDTA -881159 -925581 0

Dimercaprol -41031 -320725 -895855

DMPS 200459 263478 -630185

DMSA -224194 -227644 -405143

Ascorbic Acid -80522 -621871 -183349

Ammonium Dichromate -789765 -529891 -259873

Calcium Chromate -576981 -140897 -436084

Chromium Trioxide -489732 -243709 -246023

EDTA 646771 685532 -099332

Lead Chromate -570795 -252699 -318096

NAC -290655 -292751 0

Potassium Chromate -5941 -302974 -291125

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Potassium Dichromate -948656 -445751 -502905

Sodium Chromate -603918 -395351 -208567

Sodium Dichromate -912267 -838976 -07329

Strontium Chromate -553745 -248787 -304958

Zinc Chromate -55295 -245971 -306979

Oxalic Acid -828796 -297951 -530845

Citric Acid -134875 -200122 -277063

Pentetic Acid -129994 -649836 -445202

Table 23 Docking of protein (JNK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK Arsenic pentaoxide -4083 -846 -3237

Trichloro arsenic -189 -189 0

Arsenite -3465 -1147 -2318

DMPS -4184 -310 -1073

DMSA 424 914 -397

CaNa2EDTA -18999 -13775 -3932

Dimercaprol -3126 -2442 -684

Pentetic Acid -975 -622 -2624

Table 24 Docking of Protein (JNK+ Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK + Pentetic acid Arsenic pentaoxide -5003 -3303 -1701

CaNa2EDTA -12312 -7362 -60

Trichloro arsenic -2412 -2412 0

Arsenite -4063 -1422 -2642

DMPS 631 784 -153

DMSA -13 -179 -043

Dimercaprol -4442 -3046 -1396

Table 25 Docking of protein (JNK+ CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK+CaNa2EDTA Arsenic pentaoxide -5112 -279 -2314

Trichloro arsenic -2408 -2408 0

Arsenite -3921 -229 -1631

DMPS -1804 -1804 0

DMSA -1354 -1225 -475

Dimercaprol -4643 -3379 -1264

Table 26 Docking of protein (ERK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 Arsenic pentaoxide -5998 -3488 -251

Trichloro arsenic -2609 -2609 0

Arsenite -4329 -1685 -2644

DMPS -6553 -3354 -2999

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DMSA -1198 -1279 0

CaNa2EDTA -5816 -5816 0

Dimercaprol -4416 -2712 -1704

Pentetic Acid -12534 -7155 -3820

Table 27 Docking of protein (ERK + Pentetic acid ) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + Pentetic acid Arsenic pentaoxide -5989 -345 -2531

CaNa2EDTA -20351 -1837 -1981

Trichloro arsenic -2864 -2864 0

Arsenite -440 -994 -3426

DMPS -6088 -3479 -2608

DMSA -1743 -1735 -134

Dimercaprol -4454 -3011 -1443

Table 28 Docking ofprotein (ERK + CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + CaNa2EDTA Arsenic pentaoxide -5786 -318 -2606

Trichloro arsenic -264 -264 0

Arsenite -4553 -1167 -3386

DMPS -6176 -3895 -2281

DMSA -1928 -1646 -636

Dimercaprol -4377 -2791 -1586

Pentetic Acid -13629 -8383 -3688

Table 29 Docking of protein (p38) and Arsenic chelators using iGemdock

Receptor Ligands Total Energy VDW HBond

1cm8 Arsenic pentaoxide -5774 -185 -3925

Trichloro arsenic -1879 -1879 0

Arsenite -4382 -1405 -2978

DMPS -6079 -2818 -3661

DMSA -2831 408 -1625

CaNa2EDTA -21835 -1171 -7347

Dimercaprol -3663 -1915 -1749

Pentetic Acid -13588 -6108 -547

Table 30 Docking of Protein (p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + Pentetic acid

Arsenic pentaoxide -5639 -1743 -3896

CaNa2EDTA -645 -645 0

Trichloro arsenic -2543 -2543 0

Arsenite -4344 -1361 -2984

DMPS -3128 -1544 -1584

DMSA -1193 -734 -35

Dimercaprol -4211 -3286 -925

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Table 31 Docking of protein ( p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + CaNa2EDTA

Arsenic pentaoxide -5565 -266 -2905

Trichloro arsenic -2459 -2459 0

Arsenite -4202 -1053 -3149

DMPS -2831 -2653 -178

DMSA -3178 -3184 -067

Dimercaprol -4135 -3635 -5

Pentetic acid -13165 -672 -4432

Table 32 Results of protein (JNK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK CaNa2EDTA -1714 -1714 00 00 -1 -10

Dimercaprol -1282 -1282 00 00 -1 -10

DMPS -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

Ascorbic Acid -1642 -1642 00 00 -1 -10

Ammonium Dichromate -1574 -1574 00 00 -1 -10

Calcium Chromate -1363 -1363 00 00 -1 -10

Chromium Trioxide -920 -920 00 00 -1 -10

EDTA -2005 -2005 00 00 -1 -10

Lead Chromate -1171 -1171 00 00 -1 -10

NAC -1467 -1467 00 00 -1 -10

Potassium Chromate -1324 -1324 00 00 -1 -10

Potassium Dichromate -1473 -1473 00 00 -1 -10

Sodium Chromate -1545 -1545 00 00 -1 -10

Sodium Dichromate -1691 -1691 00 00 -1 -10

Strontium Chromate -1116 -1116 00 00 -1 -10

Zinc Chromate -995 -995 00 00 -1 -10

Oxalic Acid -1089 -1089 00 00 -1 -10

Citric Acid -1528 -1528 00 00 -1 -10

Pentetic Acid -2627 -2627 00 00 -1 -10

Table 33 Results of protein (1ERK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1ERK CaNa2EDTA -1751 -1751 00 00 -1 -10

Dimercaprol -1244 -1244 00 00 -1 -10

DMPS -1549 -1549 00 00 -1 -10

DMSA -1710 -1710 00 00 -1 -10

Ascorbic Acid -1710 -1710 00 00 -1 -10

Ammonium Dichromate -1797 -1797 00 00 -1 -10

Calcium Chromate -1354 -1354 00 00 -1 -10

Chromium Trioxide -1024 -1024 00 00 -1 -10

Lead Chromate -1286 -1286 00 00 -1 -10

NAC -1544 -1544 00 00 -1 -10

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Potassium Chromate -1240 -1240 00 00 -1 -10

Potassium Dichromate -1575 -1575 00 00 -1 -10

Sodium Chromate -1483 -1483 00 00 -1 -10

Sodium Dichromate -1837 -1837 00 00 -1 -10

Strontium Chromate -1259 -1259 00 00 -1 -10

Zinc Chromate -1064 -1064 00 00 -1 -10

Oxalic Acid -1125 -1125 00 00 -1 -10

Citric Acid -1666 -1666 00 00 -1 -10

Pentetic Acid -1644 -1644 00 00 -1 -10

Table 34 Results of protein (1cm8) and chromium compounds using HEX

SNo Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8

CaNa2EDTA -1406 -1406 00 00 -1 -10

Dimercaprol -1294 -1294 00 00 -1 -10

DMPS -1569 -1569 00 00 -1 -10

DMSA -1630 -1630 00 00 -1 -10

Ascorbic Acid -1751 -1751 00 00 -1 -10

Ammonium Dichromate -1721 -1721 00 00 -1 -10

Calcium Chromate -1193 -1193 00 00 -1 -10

Chromium Trioxide -833 -833 00 00 -1 -10

Lead Chromate -1121 -1121 00 00 -1 -10

NAC -1386 -1386 00 00 -1 -10

Potassium Chromate -1428 -1428 00 00 -1 -10

Potassium Dichromate -1713 -1713 00 00 -1 -10

Sodium Chromate -1543 -1543 00 00 -1 -10

Sodium Dichromate -1913 -1913 00 00 -1 -10

Strontium Chromate -1111 -1111 00 00 -1 -10

Zinc Chromate -905 -905 00 00 -1 -10

Oxalic Acid -1041 -1041 00 00 -1 -10

Citric Acid -1697 -1697 00 00 -1 -10

Pentetic Acid -2297 -2297 00 00 -1 -10

Table 35 Docking of protein (JNK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK Arsenic pentaoxide -1332 -1332 00 00 -1 -10

Trichloro arsenic -1227 -1227 00 00 -1 -10

Arsenite -970 -970 00 00 -1 -10

Dmps -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

CaNa2EDTA -1282 -1282 00 00 -1 -10

Dimercaprol -2627 -2627 00 00 -1 -10

Pentetic Acid -1714 -1714 00 00 -1 -10

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Table 36 Docking of protein (ERK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

ERK2 Arsenic pentaoxide -1394 -1394 00 00 -1 -10

Trichloro arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

Dmps -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

CaNa2EDTA -1703 -1703 00 00 -1 -10

Dimercaprol -1362 -1362 00 00 -1 -10

Pentetic Acid -2598 -2598 00 00 -1 -10

Table 37 Docking of protein (1cm8) with Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8 Arsenic Pentaoxide -1394 -1394 00 00 -1 -10

Trichloro Arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

DMPS -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

Dimercaprol -1703 -1703 00 00 -1 -10

Pentetic acid -1362 -1362 00 00 -1 -10

CaNa2EDTA -2598 -2598 00 00 -1 -10

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Tables 9 Docking of protein (JNK+ ascorbic acid) and Chromium chelators using iGemdock

Interaction with

JNK+ascorbic acid

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8005 -4418 -3587

Calcium Chromate -2283 -2283 0

Chromium trioxide -4409 -3178 -1232

Lead Chromate -6004 -3035 -2969

Potassium chromate -597 -3846 -2162

Potasium dichromate -1016 889 -1904

Sodium Chromate -5973 -3811 -2162

Sodium dichromate -2168 -2168 0

Strontium dichromate -6047 -303 -3017

Zinc chromate -5936 -4265 -167

NAC -732 -4667 -2547

EDTA 20936 22301 -1306

CaNa2 EDTA -23713 -20506 -404

Ascorbic acid -1964 -1319 -645

Dimercaprol -4441 -3046 -1306

DMSA -7999 -5222 -2194

DMPS -7491 -513 -2361

Pentetic acid -130 -10232 -2184

Citric acid -2334 -2099 0

Oxalic Acid -7785 -1408 -5077

Tables 10 Docking of protein (JNK+ oxalic acid) and chromium chelators using iGemdock

Interaction with

JNK+OXALIC acid

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8122 -4895 -3227

Calcium Chromate -2162 -954 -1208

Chromium trioxide -441 -3157 -1253

Lead Chromate -590 3734 -2165

Potassium chromate -6061 -3102 -2951

Potassium dichromate -1543 324 -1867

Sodium Chromate -6061 -3147 -2914

Sodium dichromate -30 -30 0

Strontium dichromate -5935 -4236 -1699

Zinc chromate -5879 -3803 -2076

NAC -7354 -4324 -2882

EDTA 11129 9519 1901

CaNa2 EDTA -23714 -20521 -4025

Ascorbic acid 345 671 -326

Dimercaprol -4415 -3027 -1388

DMSA -7986 -5218 -2185

DMPS -7134 -4587 -2548

Pentetic acid -13467 -10757 -2217

Citric acid -3142 -2054 -476

Oxalic Acid -7784 -1405 -5079

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Table 11 Docking of protein (JNK+ CaNa2EDTA) and Chromium chelators using iGemdock

Interaction with

JNK+CaNa2EDTA

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8041 -4772 -3269

Calcium Chromate -1542 -547 -995

Chromium trioxide -4414 -3153 -1261

Lead Chromate -6035 -2799 -3236

Potassium chromate -5976 -382 -2157

Potasium dichromate 1955 3119 -1165

Sodium Chromate -6038 -308 -2958

Sodium dichromate -2824 -2824 0

Strontium dichromate -589 -4062 -1828

Zinc chromate -5893 -3723 -2169

NAC -7917 -5388 -2444

EDTA 56 246 -314

CaNa2 EDTA -23714 -20525 -4021

Ascorbic acid -1111 -104 -1007

Dimercaprol -4644 -3375 -1258

DMSA -7976 -5259 -2137

DMPS -7239 -502 -2137

Pentetic acid -1383 -10755 -2508

Citric acid -037 5 -613

Oxalic Acid -7785 -141 -5076

Table 12 Docking of protein (ERK) and Chromium chelators using iGemdock

Interaction with

ERK

(1ERKPDB)

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -7883 -6175 -1707

Calcium Chromate -6013 -4623 -139

Chromium trioxide -4634 -2053 -2581

Lead Chromate -313 -1735 -577

Potassium chromate -416 -416 0

Potasium dichromate -3149 -2584 -565

Sodium Chromate -6228 -3191 -3038

Sodium dichromate -182 -182 0

Strontium dichromate -5537 -1868 -3669

Zinc chromate -6015 -4631 -1385

NAC 2793 3835 -1009

EDTA -3142 -2941 -065

CaNa2 EDTA -12011 -5554 -5278

Ascorbic Acid -8458 -5697 -2762

Dimercaprol -4661 -3942 -699

DMSA -7417 -6045 -1368

DMPS -1514 0 0

Pentetic acid -11965 -7876 -32226

Citric acid 519 555 523

Oxalic Acid -6236 -233 -3606

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Table 13 Docking of protein (ERK+ pentetic acid) and Chromium chelators using iGemdock

Interaction with ERK

complex (1ERK+pentetic

acid)

S No Chromium Compound amp

Chelators

Energy VDW H bond

Ammonium dichromate -7882 -5197 -2685

Calcium Chromate -98 318 -662

Chromium trioxide -4624 -202 -2604

Lead Chromate -5999 -4599 -14

Potassium chromate -6227 -3189 -3039

Potasium dichromate -1022 -1244 222

Sodium Chromate -6227 -3189 -3039

Sodium dichromate -2814 -2098 -7616

Strontium dichromate -5649 -2554 -3095

Zinc chromate -5996 -4624 -1372

NAC -8226 -6816 -1459

EDTA -1456 109 -1027

CaNa2 EDTA -20005 -18189 -1816

Ascorbic acid -2764 -2064 -7

Dimercaprol -4495 -365 -85

DMSA -7237 -581 -1391

DMPS -7651 -6045 -1606

Pentetic acid -1155 -7461 -3018

Citric acid -2484 -1157 -447

Oxalic Acid -6134 -3589 -2545

Table 14Docking of protein (ERK+ ascorbic acid) and Chromium chelators using iGemdock

Interaction with ERK complex

(1erk+ASCORBIC ACID)

S

No

Chromium Compound amp

Chelators

Energy VDW H

bond

Ammonium dichromate -7883 -5218 -2665

Calcium Chromate 1143 2282 -1139

Chromium trioxide -4435 -3403 -1032

Lead Chromate -6006 -4606 -14

Potassium chromate -5962 -4613 -1349

Potasium dichromate -2855 -2855 0

Sodium Chromate -6224 -3211 -3014

Sodium dichromate -4066 -3534 -532

Strontium dichromate -5956 -4351 -1605

Zinc chromate -5956 -4351 -1605

NAC -7935 -6334 -16

EDTA 16157 15346 1306

CaNa2 EDTA -19928 -17378 -255

Ascorbic acid -554 339 -894

Dimercaprol -4331 -3631 -7

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DMSA -7489 -6234 -125

DMPS -7484 -6234 -125

Pentetic acid -124 -8082 -3491

Citric acid -3156 -2876 -162

Table 15 Docking of protein (ERK+ oxalic acid) and Chromium chelators using iGemdock

Interaction with ERK complex

(1erk+oxalic acid)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -403 098 305

Calcium Chromate 1533 -101 -523

Chromium trioxide -4174 -3055 -1119

Lead Chromate -5997 -4615 -1383

Potassium chromate -6208 -3176 -3032

Potassium dichromate -2164 -118 -983

Sodium Chromate -6023 -4473 -155

Sodium dichromate -37 1109 -1478

Strontium dichromate -6028 -4629 1399

Zinc chromate 6025 -4626 -1399

NAC -6852 -4831 -202

EDTA -2206 -122 -111

CaNa2 EDTA -20573 -18141 -2432

Ascorbic acid -409 098 -305

Dimercaprol -4406 -3619 -787

DMSA -4702 -5949 -1448

DMPS -7485 -6244 -124

Pentetic acid -12386 -8101 -3462

Citric acid 1611 2411 -951

Oxalic Acid -6374 -2514 -386

Table 16 Docking of protein (ERK+ CaNa2EDTA ) and Chromium chelators using iGemdock

Interaction with ERK complex

(1ERK+CaNa2EDTA)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -7887 -5191 -2636

Calcium Chromate -522 -1184 662

Chromium trioxide -4486 -3436 -105

Lead Chromate -6016 -4621 -1395

Potassium chromate -6223 -316 -3063

Potassium dichromate -647 -367 -28

Sodium Chromate -6231 -3216 -3015

Sodium dichromate -1231 1762 -2993

Strontium dichromate -5889 -2889 -2999

Zinc chromate -5963 -4563 -14

NAC -8033 -6505 -1528

EDTA 5419 697 -1249

CaNa2 EDTA -20216 -18332 -1884

Ascorbic acid -522 -1184 662

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Dimercaprol -4634 -3934 -7

DMSA -7122 -4415 -2362

DMPS -7483 -624 -1243

Pentetic acid -11966 -7884 -3202

Citric acid -4752 -4368 0

Oxalic Acid -6188 -1988 -42

Table 17 Docking of protein (p38) and Chromium chelators using iGemdock

Interaction with p38

(1CM8PDB)

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8777 -2025 -6752

Calcium Chromate -5536 -1036 -45

Chromium trioxide -4977 -2323 -2654

Lead Chromate -2162 -1809 -353

Potassium chromate -2295 -699 -1596

Potassium dichromate -002 -215 -213

Sodium Chromate -6005 -3905 0

Sodium dichromate -3052 -3052 0

Strontium dichromate -5848 -1506 -4342

Zinc chromate -5802 -2769 -3033

NAC -2481 -2252 -261

EDTA 717 992 -211

CaNa2 EDTA -5543 -5543 0

Ascorbic acid -8328 -5554 -2774

Dimercaprol -4183 -308 -1103

DMSA 215 1578 -1306

DMPS 2179 1063 11161

Pentetic acid -13594 -6098 -5487

Citric acid 376 -1556 -281

Oxalic Acid -869 123 -6863

Table 18 Docking of protein (p38+pentetic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + pentetic acid CaNa2EDTA -107785 -103145 0

Dimercaprol -419529 -326948 -925811

DMPS -22939 -22939 0

DMSA -771224 -27348 -350675

Ascorbic Acid -833929 -558692 -275237

Ammonium Dichromate -8686 -307137 -561463

Calcium Chromate -554359 -245877 -308482

Chromium Trioxide -444463 -123024 -321439

EDTA 476294 58652 -424288

Lead Chromate -554777 -24525 -309526

NAC -455641 22113 -851623

Potassium Chromate -604149 -394392 -209757

Potassium Dichromate -386133 -209309 -176824

Sodium Chromate -600969 -394303 -206667

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Sodium Dichromate 158287 158287 0

Strontium Chromate -580203 -153466 -426737

Zinc Chromate -587035 -149727 -437308

Oxalic Acid -843359 -299931 -543428

Citric Acid -277511 -130475 -887487

Pentetic Acid -12715 -657513 -409508

Table 19 Docking of protein (p38+ascorbic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + ascorbic acid CaNa2EDTA -552515 -552515 0

Dimercaprol -4102 -34037 -698302

DMPS -253021 -209491 -435298

DMSA -262783 -119413 -175942

Ascorbic Acid -802023 -6209 -181124

Ammonium Dichromate -873531 -319626 -553905

Calcium Chromate -572307 -283614 -288694

Chromium Trioxide -480978 -187094 -293885

EDTA 478337 451106 0863976

Lead Chromate -570902 -249848 -321054

NAC -2499 -224254 -320016

Potassium Chromate -604464 -395626 -208837

Potassium Dichromate -251016 -302943 0519266

Sodium Chromate -604487 -394487 -21

Sodium Dichromate -319878 -264535 -553423

Strontium Chromate -565178 -296697 -268481

Zinc Chromate -56384 -150357 -413482

Oxalic Acid -843349 -301709 -54164

Citric Acid -522187 -245506 -144289

Pentetic Acid -115815 -9522 -176548

Table 20 Docking of protein (p38+oxalic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + oxalic acid CaNa2EDTA -149731 -153167 0

Dimercaprol -419328 -309349 -109979

DMPS -187227 -121285 -659414

DMSA -391809 -264306 -986109

Ascorbic Acid -836065 -555787 -280279

Ammonium Dichromate -862373 -316897 -545477

Calcium Chromate -564483 -293374 -271109

Chromium Trioxide -486079 -215768 -270311

EDTA 354497 937581 -595682

Lead Chromate -554161 -248147 -306014

NAC 60297 63797 -35

Potassium Chromate -603304 -395487 -207817

Potassium Dichromate -842616 0154439 -85806

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Sodium Chromate -602941 -393577 -209365

Sodium Dichromate 208355 339175 -13082

Strontium Chromate -585022 -148232 -43679

Zinc Chromate -552619 -175496 -377122

Oxalic Acid -835422 -290957 -544465

Citric Acid 177157 754635 125058

Pentetic Acid -124389 -715684 -402151

Table 21 Docking of Protein (1cm8+CaNa2EDTA) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + CaNa2EDTA CaNa2EDTA -930812 -472089 -479911

Dimercaprol -39394 -338471 -554695

DMPS 266134 205531 606023

DMSA -92833 -353062 -689857

Ascorbic Acid -841032 -328199 -512833

Ammonium Dichromate -87746 -199707 -677753

Calcium Chromate -57682 -146278 -430542

Chromium Trioxide -483781 -205049 -278732

EDTA -317645 -194949 -133003

Lead Chromate -585776 -151438 -434338

NAC -31914 -305862 -167132

Potassium Chromate -604323 -394323 -21

Potassium Dichromate 279196 300283 -210865

Sodium Chromate -604404 -394996 -209408

Sodium Dichromate -228792 -122196 -106596

Strontium Chromate -576463 -154799 -421664

Zinc Chromate -580112 -15419 -425921

Oxalic Acid -829793 -381892 -447901

Citric Acid 0268638 -609665 -481507

Pentetic Acid -132066 -666871 -451708

Table 22 Docking of protein (1cm8+dimercaprol) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + dimercaprol CaNa2EDTA -881159 -925581 0

Dimercaprol -41031 -320725 -895855

DMPS 200459 263478 -630185

DMSA -224194 -227644 -405143

Ascorbic Acid -80522 -621871 -183349

Ammonium Dichromate -789765 -529891 -259873

Calcium Chromate -576981 -140897 -436084

Chromium Trioxide -489732 -243709 -246023

EDTA 646771 685532 -099332

Lead Chromate -570795 -252699 -318096

NAC -290655 -292751 0

Potassium Chromate -5941 -302974 -291125

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Potassium Dichromate -948656 -445751 -502905

Sodium Chromate -603918 -395351 -208567

Sodium Dichromate -912267 -838976 -07329

Strontium Chromate -553745 -248787 -304958

Zinc Chromate -55295 -245971 -306979

Oxalic Acid -828796 -297951 -530845

Citric Acid -134875 -200122 -277063

Pentetic Acid -129994 -649836 -445202

Table 23 Docking of protein (JNK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK Arsenic pentaoxide -4083 -846 -3237

Trichloro arsenic -189 -189 0

Arsenite -3465 -1147 -2318

DMPS -4184 -310 -1073

DMSA 424 914 -397

CaNa2EDTA -18999 -13775 -3932

Dimercaprol -3126 -2442 -684

Pentetic Acid -975 -622 -2624

Table 24 Docking of Protein (JNK+ Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK + Pentetic acid Arsenic pentaoxide -5003 -3303 -1701

CaNa2EDTA -12312 -7362 -60

Trichloro arsenic -2412 -2412 0

Arsenite -4063 -1422 -2642

DMPS 631 784 -153

DMSA -13 -179 -043

Dimercaprol -4442 -3046 -1396

Table 25 Docking of protein (JNK+ CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK+CaNa2EDTA Arsenic pentaoxide -5112 -279 -2314

Trichloro arsenic -2408 -2408 0

Arsenite -3921 -229 -1631

DMPS -1804 -1804 0

DMSA -1354 -1225 -475

Dimercaprol -4643 -3379 -1264

Table 26 Docking of protein (ERK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 Arsenic pentaoxide -5998 -3488 -251

Trichloro arsenic -2609 -2609 0

Arsenite -4329 -1685 -2644

DMPS -6553 -3354 -2999

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DMSA -1198 -1279 0

CaNa2EDTA -5816 -5816 0

Dimercaprol -4416 -2712 -1704

Pentetic Acid -12534 -7155 -3820

Table 27 Docking of protein (ERK + Pentetic acid ) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + Pentetic acid Arsenic pentaoxide -5989 -345 -2531

CaNa2EDTA -20351 -1837 -1981

Trichloro arsenic -2864 -2864 0

Arsenite -440 -994 -3426

DMPS -6088 -3479 -2608

DMSA -1743 -1735 -134

Dimercaprol -4454 -3011 -1443

Table 28 Docking ofprotein (ERK + CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + CaNa2EDTA Arsenic pentaoxide -5786 -318 -2606

Trichloro arsenic -264 -264 0

Arsenite -4553 -1167 -3386

DMPS -6176 -3895 -2281

DMSA -1928 -1646 -636

Dimercaprol -4377 -2791 -1586

Pentetic Acid -13629 -8383 -3688

Table 29 Docking of protein (p38) and Arsenic chelators using iGemdock

Receptor Ligands Total Energy VDW HBond

1cm8 Arsenic pentaoxide -5774 -185 -3925

Trichloro arsenic -1879 -1879 0

Arsenite -4382 -1405 -2978

DMPS -6079 -2818 -3661

DMSA -2831 408 -1625

CaNa2EDTA -21835 -1171 -7347

Dimercaprol -3663 -1915 -1749

Pentetic Acid -13588 -6108 -547

Table 30 Docking of Protein (p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + Pentetic acid

Arsenic pentaoxide -5639 -1743 -3896

CaNa2EDTA -645 -645 0

Trichloro arsenic -2543 -2543 0

Arsenite -4344 -1361 -2984

DMPS -3128 -1544 -1584

DMSA -1193 -734 -35

Dimercaprol -4211 -3286 -925

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Table 31 Docking of protein ( p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + CaNa2EDTA

Arsenic pentaoxide -5565 -266 -2905

Trichloro arsenic -2459 -2459 0

Arsenite -4202 -1053 -3149

DMPS -2831 -2653 -178

DMSA -3178 -3184 -067

Dimercaprol -4135 -3635 -5

Pentetic acid -13165 -672 -4432

Table 32 Results of protein (JNK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK CaNa2EDTA -1714 -1714 00 00 -1 -10

Dimercaprol -1282 -1282 00 00 -1 -10

DMPS -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

Ascorbic Acid -1642 -1642 00 00 -1 -10

Ammonium Dichromate -1574 -1574 00 00 -1 -10

Calcium Chromate -1363 -1363 00 00 -1 -10

Chromium Trioxide -920 -920 00 00 -1 -10

EDTA -2005 -2005 00 00 -1 -10

Lead Chromate -1171 -1171 00 00 -1 -10

NAC -1467 -1467 00 00 -1 -10

Potassium Chromate -1324 -1324 00 00 -1 -10

Potassium Dichromate -1473 -1473 00 00 -1 -10

Sodium Chromate -1545 -1545 00 00 -1 -10

Sodium Dichromate -1691 -1691 00 00 -1 -10

Strontium Chromate -1116 -1116 00 00 -1 -10

Zinc Chromate -995 -995 00 00 -1 -10

Oxalic Acid -1089 -1089 00 00 -1 -10

Citric Acid -1528 -1528 00 00 -1 -10

Pentetic Acid -2627 -2627 00 00 -1 -10

Table 33 Results of protein (1ERK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1ERK CaNa2EDTA -1751 -1751 00 00 -1 -10

Dimercaprol -1244 -1244 00 00 -1 -10

DMPS -1549 -1549 00 00 -1 -10

DMSA -1710 -1710 00 00 -1 -10

Ascorbic Acid -1710 -1710 00 00 -1 -10

Ammonium Dichromate -1797 -1797 00 00 -1 -10

Calcium Chromate -1354 -1354 00 00 -1 -10

Chromium Trioxide -1024 -1024 00 00 -1 -10

Lead Chromate -1286 -1286 00 00 -1 -10

NAC -1544 -1544 00 00 -1 -10

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Potassium Chromate -1240 -1240 00 00 -1 -10

Potassium Dichromate -1575 -1575 00 00 -1 -10

Sodium Chromate -1483 -1483 00 00 -1 -10

Sodium Dichromate -1837 -1837 00 00 -1 -10

Strontium Chromate -1259 -1259 00 00 -1 -10

Zinc Chromate -1064 -1064 00 00 -1 -10

Oxalic Acid -1125 -1125 00 00 -1 -10

Citric Acid -1666 -1666 00 00 -1 -10

Pentetic Acid -1644 -1644 00 00 -1 -10

Table 34 Results of protein (1cm8) and chromium compounds using HEX

SNo Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8

CaNa2EDTA -1406 -1406 00 00 -1 -10

Dimercaprol -1294 -1294 00 00 -1 -10

DMPS -1569 -1569 00 00 -1 -10

DMSA -1630 -1630 00 00 -1 -10

Ascorbic Acid -1751 -1751 00 00 -1 -10

Ammonium Dichromate -1721 -1721 00 00 -1 -10

Calcium Chromate -1193 -1193 00 00 -1 -10

Chromium Trioxide -833 -833 00 00 -1 -10

Lead Chromate -1121 -1121 00 00 -1 -10

NAC -1386 -1386 00 00 -1 -10

Potassium Chromate -1428 -1428 00 00 -1 -10

Potassium Dichromate -1713 -1713 00 00 -1 -10

Sodium Chromate -1543 -1543 00 00 -1 -10

Sodium Dichromate -1913 -1913 00 00 -1 -10

Strontium Chromate -1111 -1111 00 00 -1 -10

Zinc Chromate -905 -905 00 00 -1 -10

Oxalic Acid -1041 -1041 00 00 -1 -10

Citric Acid -1697 -1697 00 00 -1 -10

Pentetic Acid -2297 -2297 00 00 -1 -10

Table 35 Docking of protein (JNK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK Arsenic pentaoxide -1332 -1332 00 00 -1 -10

Trichloro arsenic -1227 -1227 00 00 -1 -10

Arsenite -970 -970 00 00 -1 -10

Dmps -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

CaNa2EDTA -1282 -1282 00 00 -1 -10

Dimercaprol -2627 -2627 00 00 -1 -10

Pentetic Acid -1714 -1714 00 00 -1 -10

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Table 36 Docking of protein (ERK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

ERK2 Arsenic pentaoxide -1394 -1394 00 00 -1 -10

Trichloro arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

Dmps -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

CaNa2EDTA -1703 -1703 00 00 -1 -10

Dimercaprol -1362 -1362 00 00 -1 -10

Pentetic Acid -2598 -2598 00 00 -1 -10

Table 37 Docking of protein (1cm8) with Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8 Arsenic Pentaoxide -1394 -1394 00 00 -1 -10

Trichloro Arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

DMPS -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

Dimercaprol -1703 -1703 00 00 -1 -10

Pentetic acid -1362 -1362 00 00 -1 -10

CaNa2EDTA -2598 -2598 00 00 -1 -10

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Table 11 Docking of protein (JNK+ CaNa2EDTA) and Chromium chelators using iGemdock

Interaction with

JNK+CaNa2EDTA

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8041 -4772 -3269

Calcium Chromate -1542 -547 -995

Chromium trioxide -4414 -3153 -1261

Lead Chromate -6035 -2799 -3236

Potassium chromate -5976 -382 -2157

Potasium dichromate 1955 3119 -1165

Sodium Chromate -6038 -308 -2958

Sodium dichromate -2824 -2824 0

Strontium dichromate -589 -4062 -1828

Zinc chromate -5893 -3723 -2169

NAC -7917 -5388 -2444

EDTA 56 246 -314

CaNa2 EDTA -23714 -20525 -4021

Ascorbic acid -1111 -104 -1007

Dimercaprol -4644 -3375 -1258

DMSA -7976 -5259 -2137

DMPS -7239 -502 -2137

Pentetic acid -1383 -10755 -2508

Citric acid -037 5 -613

Oxalic Acid -7785 -141 -5076

Table 12 Docking of protein (ERK) and Chromium chelators using iGemdock

Interaction with

ERK

(1ERKPDB)

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -7883 -6175 -1707

Calcium Chromate -6013 -4623 -139

Chromium trioxide -4634 -2053 -2581

Lead Chromate -313 -1735 -577

Potassium chromate -416 -416 0

Potasium dichromate -3149 -2584 -565

Sodium Chromate -6228 -3191 -3038

Sodium dichromate -182 -182 0

Strontium dichromate -5537 -1868 -3669

Zinc chromate -6015 -4631 -1385

NAC 2793 3835 -1009

EDTA -3142 -2941 -065

CaNa2 EDTA -12011 -5554 -5278

Ascorbic Acid -8458 -5697 -2762

Dimercaprol -4661 -3942 -699

DMSA -7417 -6045 -1368

DMPS -1514 0 0

Pentetic acid -11965 -7876 -32226

Citric acid 519 555 523

Oxalic Acid -6236 -233 -3606

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Table 13 Docking of protein (ERK+ pentetic acid) and Chromium chelators using iGemdock

Interaction with ERK

complex (1ERK+pentetic

acid)

S No Chromium Compound amp

Chelators

Energy VDW H bond

Ammonium dichromate -7882 -5197 -2685

Calcium Chromate -98 318 -662

Chromium trioxide -4624 -202 -2604

Lead Chromate -5999 -4599 -14

Potassium chromate -6227 -3189 -3039

Potasium dichromate -1022 -1244 222

Sodium Chromate -6227 -3189 -3039

Sodium dichromate -2814 -2098 -7616

Strontium dichromate -5649 -2554 -3095

Zinc chromate -5996 -4624 -1372

NAC -8226 -6816 -1459

EDTA -1456 109 -1027

CaNa2 EDTA -20005 -18189 -1816

Ascorbic acid -2764 -2064 -7

Dimercaprol -4495 -365 -85

DMSA -7237 -581 -1391

DMPS -7651 -6045 -1606

Pentetic acid -1155 -7461 -3018

Citric acid -2484 -1157 -447

Oxalic Acid -6134 -3589 -2545

Table 14Docking of protein (ERK+ ascorbic acid) and Chromium chelators using iGemdock

Interaction with ERK complex

(1erk+ASCORBIC ACID)

S

No

Chromium Compound amp

Chelators

Energy VDW H

bond

Ammonium dichromate -7883 -5218 -2665

Calcium Chromate 1143 2282 -1139

Chromium trioxide -4435 -3403 -1032

Lead Chromate -6006 -4606 -14

Potassium chromate -5962 -4613 -1349

Potasium dichromate -2855 -2855 0

Sodium Chromate -6224 -3211 -3014

Sodium dichromate -4066 -3534 -532

Strontium dichromate -5956 -4351 -1605

Zinc chromate -5956 -4351 -1605

NAC -7935 -6334 -16

EDTA 16157 15346 1306

CaNa2 EDTA -19928 -17378 -255

Ascorbic acid -554 339 -894

Dimercaprol -4331 -3631 -7

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DMSA -7489 -6234 -125

DMPS -7484 -6234 -125

Pentetic acid -124 -8082 -3491

Citric acid -3156 -2876 -162

Table 15 Docking of protein (ERK+ oxalic acid) and Chromium chelators using iGemdock

Interaction with ERK complex

(1erk+oxalic acid)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -403 098 305

Calcium Chromate 1533 -101 -523

Chromium trioxide -4174 -3055 -1119

Lead Chromate -5997 -4615 -1383

Potassium chromate -6208 -3176 -3032

Potassium dichromate -2164 -118 -983

Sodium Chromate -6023 -4473 -155

Sodium dichromate -37 1109 -1478

Strontium dichromate -6028 -4629 1399

Zinc chromate 6025 -4626 -1399

NAC -6852 -4831 -202

EDTA -2206 -122 -111

CaNa2 EDTA -20573 -18141 -2432

Ascorbic acid -409 098 -305

Dimercaprol -4406 -3619 -787

DMSA -4702 -5949 -1448

DMPS -7485 -6244 -124

Pentetic acid -12386 -8101 -3462

Citric acid 1611 2411 -951

Oxalic Acid -6374 -2514 -386

Table 16 Docking of protein (ERK+ CaNa2EDTA ) and Chromium chelators using iGemdock

Interaction with ERK complex

(1ERK+CaNa2EDTA)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -7887 -5191 -2636

Calcium Chromate -522 -1184 662

Chromium trioxide -4486 -3436 -105

Lead Chromate -6016 -4621 -1395

Potassium chromate -6223 -316 -3063

Potassium dichromate -647 -367 -28

Sodium Chromate -6231 -3216 -3015

Sodium dichromate -1231 1762 -2993

Strontium dichromate -5889 -2889 -2999

Zinc chromate -5963 -4563 -14

NAC -8033 -6505 -1528

EDTA 5419 697 -1249

CaNa2 EDTA -20216 -18332 -1884

Ascorbic acid -522 -1184 662

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Dimercaprol -4634 -3934 -7

DMSA -7122 -4415 -2362

DMPS -7483 -624 -1243

Pentetic acid -11966 -7884 -3202

Citric acid -4752 -4368 0

Oxalic Acid -6188 -1988 -42

Table 17 Docking of protein (p38) and Chromium chelators using iGemdock

Interaction with p38

(1CM8PDB)

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8777 -2025 -6752

Calcium Chromate -5536 -1036 -45

Chromium trioxide -4977 -2323 -2654

Lead Chromate -2162 -1809 -353

Potassium chromate -2295 -699 -1596

Potassium dichromate -002 -215 -213

Sodium Chromate -6005 -3905 0

Sodium dichromate -3052 -3052 0

Strontium dichromate -5848 -1506 -4342

Zinc chromate -5802 -2769 -3033

NAC -2481 -2252 -261

EDTA 717 992 -211

CaNa2 EDTA -5543 -5543 0

Ascorbic acid -8328 -5554 -2774

Dimercaprol -4183 -308 -1103

DMSA 215 1578 -1306

DMPS 2179 1063 11161

Pentetic acid -13594 -6098 -5487

Citric acid 376 -1556 -281

Oxalic Acid -869 123 -6863

Table 18 Docking of protein (p38+pentetic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + pentetic acid CaNa2EDTA -107785 -103145 0

Dimercaprol -419529 -326948 -925811

DMPS -22939 -22939 0

DMSA -771224 -27348 -350675

Ascorbic Acid -833929 -558692 -275237

Ammonium Dichromate -8686 -307137 -561463

Calcium Chromate -554359 -245877 -308482

Chromium Trioxide -444463 -123024 -321439

EDTA 476294 58652 -424288

Lead Chromate -554777 -24525 -309526

NAC -455641 22113 -851623

Potassium Chromate -604149 -394392 -209757

Potassium Dichromate -386133 -209309 -176824

Sodium Chromate -600969 -394303 -206667

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Sodium Dichromate 158287 158287 0

Strontium Chromate -580203 -153466 -426737

Zinc Chromate -587035 -149727 -437308

Oxalic Acid -843359 -299931 -543428

Citric Acid -277511 -130475 -887487

Pentetic Acid -12715 -657513 -409508

Table 19 Docking of protein (p38+ascorbic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + ascorbic acid CaNa2EDTA -552515 -552515 0

Dimercaprol -4102 -34037 -698302

DMPS -253021 -209491 -435298

DMSA -262783 -119413 -175942

Ascorbic Acid -802023 -6209 -181124

Ammonium Dichromate -873531 -319626 -553905

Calcium Chromate -572307 -283614 -288694

Chromium Trioxide -480978 -187094 -293885

EDTA 478337 451106 0863976

Lead Chromate -570902 -249848 -321054

NAC -2499 -224254 -320016

Potassium Chromate -604464 -395626 -208837

Potassium Dichromate -251016 -302943 0519266

Sodium Chromate -604487 -394487 -21

Sodium Dichromate -319878 -264535 -553423

Strontium Chromate -565178 -296697 -268481

Zinc Chromate -56384 -150357 -413482

Oxalic Acid -843349 -301709 -54164

Citric Acid -522187 -245506 -144289

Pentetic Acid -115815 -9522 -176548

Table 20 Docking of protein (p38+oxalic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + oxalic acid CaNa2EDTA -149731 -153167 0

Dimercaprol -419328 -309349 -109979

DMPS -187227 -121285 -659414

DMSA -391809 -264306 -986109

Ascorbic Acid -836065 -555787 -280279

Ammonium Dichromate -862373 -316897 -545477

Calcium Chromate -564483 -293374 -271109

Chromium Trioxide -486079 -215768 -270311

EDTA 354497 937581 -595682

Lead Chromate -554161 -248147 -306014

NAC 60297 63797 -35

Potassium Chromate -603304 -395487 -207817

Potassium Dichromate -842616 0154439 -85806

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Sodium Chromate -602941 -393577 -209365

Sodium Dichromate 208355 339175 -13082

Strontium Chromate -585022 -148232 -43679

Zinc Chromate -552619 -175496 -377122

Oxalic Acid -835422 -290957 -544465

Citric Acid 177157 754635 125058

Pentetic Acid -124389 -715684 -402151

Table 21 Docking of Protein (1cm8+CaNa2EDTA) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + CaNa2EDTA CaNa2EDTA -930812 -472089 -479911

Dimercaprol -39394 -338471 -554695

DMPS 266134 205531 606023

DMSA -92833 -353062 -689857

Ascorbic Acid -841032 -328199 -512833

Ammonium Dichromate -87746 -199707 -677753

Calcium Chromate -57682 -146278 -430542

Chromium Trioxide -483781 -205049 -278732

EDTA -317645 -194949 -133003

Lead Chromate -585776 -151438 -434338

NAC -31914 -305862 -167132

Potassium Chromate -604323 -394323 -21

Potassium Dichromate 279196 300283 -210865

Sodium Chromate -604404 -394996 -209408

Sodium Dichromate -228792 -122196 -106596

Strontium Chromate -576463 -154799 -421664

Zinc Chromate -580112 -15419 -425921

Oxalic Acid -829793 -381892 -447901

Citric Acid 0268638 -609665 -481507

Pentetic Acid -132066 -666871 -451708

Table 22 Docking of protein (1cm8+dimercaprol) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + dimercaprol CaNa2EDTA -881159 -925581 0

Dimercaprol -41031 -320725 -895855

DMPS 200459 263478 -630185

DMSA -224194 -227644 -405143

Ascorbic Acid -80522 -621871 -183349

Ammonium Dichromate -789765 -529891 -259873

Calcium Chromate -576981 -140897 -436084

Chromium Trioxide -489732 -243709 -246023

EDTA 646771 685532 -099332

Lead Chromate -570795 -252699 -318096

NAC -290655 -292751 0

Potassium Chromate -5941 -302974 -291125

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Potassium Dichromate -948656 -445751 -502905

Sodium Chromate -603918 -395351 -208567

Sodium Dichromate -912267 -838976 -07329

Strontium Chromate -553745 -248787 -304958

Zinc Chromate -55295 -245971 -306979

Oxalic Acid -828796 -297951 -530845

Citric Acid -134875 -200122 -277063

Pentetic Acid -129994 -649836 -445202

Table 23 Docking of protein (JNK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK Arsenic pentaoxide -4083 -846 -3237

Trichloro arsenic -189 -189 0

Arsenite -3465 -1147 -2318

DMPS -4184 -310 -1073

DMSA 424 914 -397

CaNa2EDTA -18999 -13775 -3932

Dimercaprol -3126 -2442 -684

Pentetic Acid -975 -622 -2624

Table 24 Docking of Protein (JNK+ Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK + Pentetic acid Arsenic pentaoxide -5003 -3303 -1701

CaNa2EDTA -12312 -7362 -60

Trichloro arsenic -2412 -2412 0

Arsenite -4063 -1422 -2642

DMPS 631 784 -153

DMSA -13 -179 -043

Dimercaprol -4442 -3046 -1396

Table 25 Docking of protein (JNK+ CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK+CaNa2EDTA Arsenic pentaoxide -5112 -279 -2314

Trichloro arsenic -2408 -2408 0

Arsenite -3921 -229 -1631

DMPS -1804 -1804 0

DMSA -1354 -1225 -475

Dimercaprol -4643 -3379 -1264

Table 26 Docking of protein (ERK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 Arsenic pentaoxide -5998 -3488 -251

Trichloro arsenic -2609 -2609 0

Arsenite -4329 -1685 -2644

DMPS -6553 -3354 -2999

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DMSA -1198 -1279 0

CaNa2EDTA -5816 -5816 0

Dimercaprol -4416 -2712 -1704

Pentetic Acid -12534 -7155 -3820

Table 27 Docking of protein (ERK + Pentetic acid ) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + Pentetic acid Arsenic pentaoxide -5989 -345 -2531

CaNa2EDTA -20351 -1837 -1981

Trichloro arsenic -2864 -2864 0

Arsenite -440 -994 -3426

DMPS -6088 -3479 -2608

DMSA -1743 -1735 -134

Dimercaprol -4454 -3011 -1443

Table 28 Docking ofprotein (ERK + CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + CaNa2EDTA Arsenic pentaoxide -5786 -318 -2606

Trichloro arsenic -264 -264 0

Arsenite -4553 -1167 -3386

DMPS -6176 -3895 -2281

DMSA -1928 -1646 -636

Dimercaprol -4377 -2791 -1586

Pentetic Acid -13629 -8383 -3688

Table 29 Docking of protein (p38) and Arsenic chelators using iGemdock

Receptor Ligands Total Energy VDW HBond

1cm8 Arsenic pentaoxide -5774 -185 -3925

Trichloro arsenic -1879 -1879 0

Arsenite -4382 -1405 -2978

DMPS -6079 -2818 -3661

DMSA -2831 408 -1625

CaNa2EDTA -21835 -1171 -7347

Dimercaprol -3663 -1915 -1749

Pentetic Acid -13588 -6108 -547

Table 30 Docking of Protein (p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + Pentetic acid

Arsenic pentaoxide -5639 -1743 -3896

CaNa2EDTA -645 -645 0

Trichloro arsenic -2543 -2543 0

Arsenite -4344 -1361 -2984

DMPS -3128 -1544 -1584

DMSA -1193 -734 -35

Dimercaprol -4211 -3286 -925

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Table 31 Docking of protein ( p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + CaNa2EDTA

Arsenic pentaoxide -5565 -266 -2905

Trichloro arsenic -2459 -2459 0

Arsenite -4202 -1053 -3149

DMPS -2831 -2653 -178

DMSA -3178 -3184 -067

Dimercaprol -4135 -3635 -5

Pentetic acid -13165 -672 -4432

Table 32 Results of protein (JNK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK CaNa2EDTA -1714 -1714 00 00 -1 -10

Dimercaprol -1282 -1282 00 00 -1 -10

DMPS -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

Ascorbic Acid -1642 -1642 00 00 -1 -10

Ammonium Dichromate -1574 -1574 00 00 -1 -10

Calcium Chromate -1363 -1363 00 00 -1 -10

Chromium Trioxide -920 -920 00 00 -1 -10

EDTA -2005 -2005 00 00 -1 -10

Lead Chromate -1171 -1171 00 00 -1 -10

NAC -1467 -1467 00 00 -1 -10

Potassium Chromate -1324 -1324 00 00 -1 -10

Potassium Dichromate -1473 -1473 00 00 -1 -10

Sodium Chromate -1545 -1545 00 00 -1 -10

Sodium Dichromate -1691 -1691 00 00 -1 -10

Strontium Chromate -1116 -1116 00 00 -1 -10

Zinc Chromate -995 -995 00 00 -1 -10

Oxalic Acid -1089 -1089 00 00 -1 -10

Citric Acid -1528 -1528 00 00 -1 -10

Pentetic Acid -2627 -2627 00 00 -1 -10

Table 33 Results of protein (1ERK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1ERK CaNa2EDTA -1751 -1751 00 00 -1 -10

Dimercaprol -1244 -1244 00 00 -1 -10

DMPS -1549 -1549 00 00 -1 -10

DMSA -1710 -1710 00 00 -1 -10

Ascorbic Acid -1710 -1710 00 00 -1 -10

Ammonium Dichromate -1797 -1797 00 00 -1 -10

Calcium Chromate -1354 -1354 00 00 -1 -10

Chromium Trioxide -1024 -1024 00 00 -1 -10

Lead Chromate -1286 -1286 00 00 -1 -10

NAC -1544 -1544 00 00 -1 -10

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Potassium Chromate -1240 -1240 00 00 -1 -10

Potassium Dichromate -1575 -1575 00 00 -1 -10

Sodium Chromate -1483 -1483 00 00 -1 -10

Sodium Dichromate -1837 -1837 00 00 -1 -10

Strontium Chromate -1259 -1259 00 00 -1 -10

Zinc Chromate -1064 -1064 00 00 -1 -10

Oxalic Acid -1125 -1125 00 00 -1 -10

Citric Acid -1666 -1666 00 00 -1 -10

Pentetic Acid -1644 -1644 00 00 -1 -10

Table 34 Results of protein (1cm8) and chromium compounds using HEX

SNo Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8

CaNa2EDTA -1406 -1406 00 00 -1 -10

Dimercaprol -1294 -1294 00 00 -1 -10

DMPS -1569 -1569 00 00 -1 -10

DMSA -1630 -1630 00 00 -1 -10

Ascorbic Acid -1751 -1751 00 00 -1 -10

Ammonium Dichromate -1721 -1721 00 00 -1 -10

Calcium Chromate -1193 -1193 00 00 -1 -10

Chromium Trioxide -833 -833 00 00 -1 -10

Lead Chromate -1121 -1121 00 00 -1 -10

NAC -1386 -1386 00 00 -1 -10

Potassium Chromate -1428 -1428 00 00 -1 -10

Potassium Dichromate -1713 -1713 00 00 -1 -10

Sodium Chromate -1543 -1543 00 00 -1 -10

Sodium Dichromate -1913 -1913 00 00 -1 -10

Strontium Chromate -1111 -1111 00 00 -1 -10

Zinc Chromate -905 -905 00 00 -1 -10

Oxalic Acid -1041 -1041 00 00 -1 -10

Citric Acid -1697 -1697 00 00 -1 -10

Pentetic Acid -2297 -2297 00 00 -1 -10

Table 35 Docking of protein (JNK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK Arsenic pentaoxide -1332 -1332 00 00 -1 -10

Trichloro arsenic -1227 -1227 00 00 -1 -10

Arsenite -970 -970 00 00 -1 -10

Dmps -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

CaNa2EDTA -1282 -1282 00 00 -1 -10

Dimercaprol -2627 -2627 00 00 -1 -10

Pentetic Acid -1714 -1714 00 00 -1 -10

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Table 36 Docking of protein (ERK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

ERK2 Arsenic pentaoxide -1394 -1394 00 00 -1 -10

Trichloro arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

Dmps -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

CaNa2EDTA -1703 -1703 00 00 -1 -10

Dimercaprol -1362 -1362 00 00 -1 -10

Pentetic Acid -2598 -2598 00 00 -1 -10

Table 37 Docking of protein (1cm8) with Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8 Arsenic Pentaoxide -1394 -1394 00 00 -1 -10

Trichloro Arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

DMPS -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

Dimercaprol -1703 -1703 00 00 -1 -10

Pentetic acid -1362 -1362 00 00 -1 -10

CaNa2EDTA -2598 -2598 00 00 -1 -10

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Table 13 Docking of protein (ERK+ pentetic acid) and Chromium chelators using iGemdock

Interaction with ERK

complex (1ERK+pentetic

acid)

S No Chromium Compound amp

Chelators

Energy VDW H bond

Ammonium dichromate -7882 -5197 -2685

Calcium Chromate -98 318 -662

Chromium trioxide -4624 -202 -2604

Lead Chromate -5999 -4599 -14

Potassium chromate -6227 -3189 -3039

Potasium dichromate -1022 -1244 222

Sodium Chromate -6227 -3189 -3039

Sodium dichromate -2814 -2098 -7616

Strontium dichromate -5649 -2554 -3095

Zinc chromate -5996 -4624 -1372

NAC -8226 -6816 -1459

EDTA -1456 109 -1027

CaNa2 EDTA -20005 -18189 -1816

Ascorbic acid -2764 -2064 -7

Dimercaprol -4495 -365 -85

DMSA -7237 -581 -1391

DMPS -7651 -6045 -1606

Pentetic acid -1155 -7461 -3018

Citric acid -2484 -1157 -447

Oxalic Acid -6134 -3589 -2545

Table 14Docking of protein (ERK+ ascorbic acid) and Chromium chelators using iGemdock

Interaction with ERK complex

(1erk+ASCORBIC ACID)

S

No

Chromium Compound amp

Chelators

Energy VDW H

bond

Ammonium dichromate -7883 -5218 -2665

Calcium Chromate 1143 2282 -1139

Chromium trioxide -4435 -3403 -1032

Lead Chromate -6006 -4606 -14

Potassium chromate -5962 -4613 -1349

Potasium dichromate -2855 -2855 0

Sodium Chromate -6224 -3211 -3014

Sodium dichromate -4066 -3534 -532

Strontium dichromate -5956 -4351 -1605

Zinc chromate -5956 -4351 -1605

NAC -7935 -6334 -16

EDTA 16157 15346 1306

CaNa2 EDTA -19928 -17378 -255

Ascorbic acid -554 339 -894

Dimercaprol -4331 -3631 -7

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DMSA -7489 -6234 -125

DMPS -7484 -6234 -125

Pentetic acid -124 -8082 -3491

Citric acid -3156 -2876 -162

Table 15 Docking of protein (ERK+ oxalic acid) and Chromium chelators using iGemdock

Interaction with ERK complex

(1erk+oxalic acid)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -403 098 305

Calcium Chromate 1533 -101 -523

Chromium trioxide -4174 -3055 -1119

Lead Chromate -5997 -4615 -1383

Potassium chromate -6208 -3176 -3032

Potassium dichromate -2164 -118 -983

Sodium Chromate -6023 -4473 -155

Sodium dichromate -37 1109 -1478

Strontium dichromate -6028 -4629 1399

Zinc chromate 6025 -4626 -1399

NAC -6852 -4831 -202

EDTA -2206 -122 -111

CaNa2 EDTA -20573 -18141 -2432

Ascorbic acid -409 098 -305

Dimercaprol -4406 -3619 -787

DMSA -4702 -5949 -1448

DMPS -7485 -6244 -124

Pentetic acid -12386 -8101 -3462

Citric acid 1611 2411 -951

Oxalic Acid -6374 -2514 -386

Table 16 Docking of protein (ERK+ CaNa2EDTA ) and Chromium chelators using iGemdock

Interaction with ERK complex

(1ERK+CaNa2EDTA)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -7887 -5191 -2636

Calcium Chromate -522 -1184 662

Chromium trioxide -4486 -3436 -105

Lead Chromate -6016 -4621 -1395

Potassium chromate -6223 -316 -3063

Potassium dichromate -647 -367 -28

Sodium Chromate -6231 -3216 -3015

Sodium dichromate -1231 1762 -2993

Strontium dichromate -5889 -2889 -2999

Zinc chromate -5963 -4563 -14

NAC -8033 -6505 -1528

EDTA 5419 697 -1249

CaNa2 EDTA -20216 -18332 -1884

Ascorbic acid -522 -1184 662

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Dimercaprol -4634 -3934 -7

DMSA -7122 -4415 -2362

DMPS -7483 -624 -1243

Pentetic acid -11966 -7884 -3202

Citric acid -4752 -4368 0

Oxalic Acid -6188 -1988 -42

Table 17 Docking of protein (p38) and Chromium chelators using iGemdock

Interaction with p38

(1CM8PDB)

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8777 -2025 -6752

Calcium Chromate -5536 -1036 -45

Chromium trioxide -4977 -2323 -2654

Lead Chromate -2162 -1809 -353

Potassium chromate -2295 -699 -1596

Potassium dichromate -002 -215 -213

Sodium Chromate -6005 -3905 0

Sodium dichromate -3052 -3052 0

Strontium dichromate -5848 -1506 -4342

Zinc chromate -5802 -2769 -3033

NAC -2481 -2252 -261

EDTA 717 992 -211

CaNa2 EDTA -5543 -5543 0

Ascorbic acid -8328 -5554 -2774

Dimercaprol -4183 -308 -1103

DMSA 215 1578 -1306

DMPS 2179 1063 11161

Pentetic acid -13594 -6098 -5487

Citric acid 376 -1556 -281

Oxalic Acid -869 123 -6863

Table 18 Docking of protein (p38+pentetic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + pentetic acid CaNa2EDTA -107785 -103145 0

Dimercaprol -419529 -326948 -925811

DMPS -22939 -22939 0

DMSA -771224 -27348 -350675

Ascorbic Acid -833929 -558692 -275237

Ammonium Dichromate -8686 -307137 -561463

Calcium Chromate -554359 -245877 -308482

Chromium Trioxide -444463 -123024 -321439

EDTA 476294 58652 -424288

Lead Chromate -554777 -24525 -309526

NAC -455641 22113 -851623

Potassium Chromate -604149 -394392 -209757

Potassium Dichromate -386133 -209309 -176824

Sodium Chromate -600969 -394303 -206667

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Sodium Dichromate 158287 158287 0

Strontium Chromate -580203 -153466 -426737

Zinc Chromate -587035 -149727 -437308

Oxalic Acid -843359 -299931 -543428

Citric Acid -277511 -130475 -887487

Pentetic Acid -12715 -657513 -409508

Table 19 Docking of protein (p38+ascorbic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + ascorbic acid CaNa2EDTA -552515 -552515 0

Dimercaprol -4102 -34037 -698302

DMPS -253021 -209491 -435298

DMSA -262783 -119413 -175942

Ascorbic Acid -802023 -6209 -181124

Ammonium Dichromate -873531 -319626 -553905

Calcium Chromate -572307 -283614 -288694

Chromium Trioxide -480978 -187094 -293885

EDTA 478337 451106 0863976

Lead Chromate -570902 -249848 -321054

NAC -2499 -224254 -320016

Potassium Chromate -604464 -395626 -208837

Potassium Dichromate -251016 -302943 0519266

Sodium Chromate -604487 -394487 -21

Sodium Dichromate -319878 -264535 -553423

Strontium Chromate -565178 -296697 -268481

Zinc Chromate -56384 -150357 -413482

Oxalic Acid -843349 -301709 -54164

Citric Acid -522187 -245506 -144289

Pentetic Acid -115815 -9522 -176548

Table 20 Docking of protein (p38+oxalic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + oxalic acid CaNa2EDTA -149731 -153167 0

Dimercaprol -419328 -309349 -109979

DMPS -187227 -121285 -659414

DMSA -391809 -264306 -986109

Ascorbic Acid -836065 -555787 -280279

Ammonium Dichromate -862373 -316897 -545477

Calcium Chromate -564483 -293374 -271109

Chromium Trioxide -486079 -215768 -270311

EDTA 354497 937581 -595682

Lead Chromate -554161 -248147 -306014

NAC 60297 63797 -35

Potassium Chromate -603304 -395487 -207817

Potassium Dichromate -842616 0154439 -85806

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Sodium Chromate -602941 -393577 -209365

Sodium Dichromate 208355 339175 -13082

Strontium Chromate -585022 -148232 -43679

Zinc Chromate -552619 -175496 -377122

Oxalic Acid -835422 -290957 -544465

Citric Acid 177157 754635 125058

Pentetic Acid -124389 -715684 -402151

Table 21 Docking of Protein (1cm8+CaNa2EDTA) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + CaNa2EDTA CaNa2EDTA -930812 -472089 -479911

Dimercaprol -39394 -338471 -554695

DMPS 266134 205531 606023

DMSA -92833 -353062 -689857

Ascorbic Acid -841032 -328199 -512833

Ammonium Dichromate -87746 -199707 -677753

Calcium Chromate -57682 -146278 -430542

Chromium Trioxide -483781 -205049 -278732

EDTA -317645 -194949 -133003

Lead Chromate -585776 -151438 -434338

NAC -31914 -305862 -167132

Potassium Chromate -604323 -394323 -21

Potassium Dichromate 279196 300283 -210865

Sodium Chromate -604404 -394996 -209408

Sodium Dichromate -228792 -122196 -106596

Strontium Chromate -576463 -154799 -421664

Zinc Chromate -580112 -15419 -425921

Oxalic Acid -829793 -381892 -447901

Citric Acid 0268638 -609665 -481507

Pentetic Acid -132066 -666871 -451708

Table 22 Docking of protein (1cm8+dimercaprol) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + dimercaprol CaNa2EDTA -881159 -925581 0

Dimercaprol -41031 -320725 -895855

DMPS 200459 263478 -630185

DMSA -224194 -227644 -405143

Ascorbic Acid -80522 -621871 -183349

Ammonium Dichromate -789765 -529891 -259873

Calcium Chromate -576981 -140897 -436084

Chromium Trioxide -489732 -243709 -246023

EDTA 646771 685532 -099332

Lead Chromate -570795 -252699 -318096

NAC -290655 -292751 0

Potassium Chromate -5941 -302974 -291125

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Potassium Dichromate -948656 -445751 -502905

Sodium Chromate -603918 -395351 -208567

Sodium Dichromate -912267 -838976 -07329

Strontium Chromate -553745 -248787 -304958

Zinc Chromate -55295 -245971 -306979

Oxalic Acid -828796 -297951 -530845

Citric Acid -134875 -200122 -277063

Pentetic Acid -129994 -649836 -445202

Table 23 Docking of protein (JNK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK Arsenic pentaoxide -4083 -846 -3237

Trichloro arsenic -189 -189 0

Arsenite -3465 -1147 -2318

DMPS -4184 -310 -1073

DMSA 424 914 -397

CaNa2EDTA -18999 -13775 -3932

Dimercaprol -3126 -2442 -684

Pentetic Acid -975 -622 -2624

Table 24 Docking of Protein (JNK+ Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK + Pentetic acid Arsenic pentaoxide -5003 -3303 -1701

CaNa2EDTA -12312 -7362 -60

Trichloro arsenic -2412 -2412 0

Arsenite -4063 -1422 -2642

DMPS 631 784 -153

DMSA -13 -179 -043

Dimercaprol -4442 -3046 -1396

Table 25 Docking of protein (JNK+ CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK+CaNa2EDTA Arsenic pentaoxide -5112 -279 -2314

Trichloro arsenic -2408 -2408 0

Arsenite -3921 -229 -1631

DMPS -1804 -1804 0

DMSA -1354 -1225 -475

Dimercaprol -4643 -3379 -1264

Table 26 Docking of protein (ERK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 Arsenic pentaoxide -5998 -3488 -251

Trichloro arsenic -2609 -2609 0

Arsenite -4329 -1685 -2644

DMPS -6553 -3354 -2999

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DMSA -1198 -1279 0

CaNa2EDTA -5816 -5816 0

Dimercaprol -4416 -2712 -1704

Pentetic Acid -12534 -7155 -3820

Table 27 Docking of protein (ERK + Pentetic acid ) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + Pentetic acid Arsenic pentaoxide -5989 -345 -2531

CaNa2EDTA -20351 -1837 -1981

Trichloro arsenic -2864 -2864 0

Arsenite -440 -994 -3426

DMPS -6088 -3479 -2608

DMSA -1743 -1735 -134

Dimercaprol -4454 -3011 -1443

Table 28 Docking ofprotein (ERK + CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + CaNa2EDTA Arsenic pentaoxide -5786 -318 -2606

Trichloro arsenic -264 -264 0

Arsenite -4553 -1167 -3386

DMPS -6176 -3895 -2281

DMSA -1928 -1646 -636

Dimercaprol -4377 -2791 -1586

Pentetic Acid -13629 -8383 -3688

Table 29 Docking of protein (p38) and Arsenic chelators using iGemdock

Receptor Ligands Total Energy VDW HBond

1cm8 Arsenic pentaoxide -5774 -185 -3925

Trichloro arsenic -1879 -1879 0

Arsenite -4382 -1405 -2978

DMPS -6079 -2818 -3661

DMSA -2831 408 -1625

CaNa2EDTA -21835 -1171 -7347

Dimercaprol -3663 -1915 -1749

Pentetic Acid -13588 -6108 -547

Table 30 Docking of Protein (p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + Pentetic acid

Arsenic pentaoxide -5639 -1743 -3896

CaNa2EDTA -645 -645 0

Trichloro arsenic -2543 -2543 0

Arsenite -4344 -1361 -2984

DMPS -3128 -1544 -1584

DMSA -1193 -734 -35

Dimercaprol -4211 -3286 -925

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Table 31 Docking of protein ( p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + CaNa2EDTA

Arsenic pentaoxide -5565 -266 -2905

Trichloro arsenic -2459 -2459 0

Arsenite -4202 -1053 -3149

DMPS -2831 -2653 -178

DMSA -3178 -3184 -067

Dimercaprol -4135 -3635 -5

Pentetic acid -13165 -672 -4432

Table 32 Results of protein (JNK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK CaNa2EDTA -1714 -1714 00 00 -1 -10

Dimercaprol -1282 -1282 00 00 -1 -10

DMPS -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

Ascorbic Acid -1642 -1642 00 00 -1 -10

Ammonium Dichromate -1574 -1574 00 00 -1 -10

Calcium Chromate -1363 -1363 00 00 -1 -10

Chromium Trioxide -920 -920 00 00 -1 -10

EDTA -2005 -2005 00 00 -1 -10

Lead Chromate -1171 -1171 00 00 -1 -10

NAC -1467 -1467 00 00 -1 -10

Potassium Chromate -1324 -1324 00 00 -1 -10

Potassium Dichromate -1473 -1473 00 00 -1 -10

Sodium Chromate -1545 -1545 00 00 -1 -10

Sodium Dichromate -1691 -1691 00 00 -1 -10

Strontium Chromate -1116 -1116 00 00 -1 -10

Zinc Chromate -995 -995 00 00 -1 -10

Oxalic Acid -1089 -1089 00 00 -1 -10

Citric Acid -1528 -1528 00 00 -1 -10

Pentetic Acid -2627 -2627 00 00 -1 -10

Table 33 Results of protein (1ERK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1ERK CaNa2EDTA -1751 -1751 00 00 -1 -10

Dimercaprol -1244 -1244 00 00 -1 -10

DMPS -1549 -1549 00 00 -1 -10

DMSA -1710 -1710 00 00 -1 -10

Ascorbic Acid -1710 -1710 00 00 -1 -10

Ammonium Dichromate -1797 -1797 00 00 -1 -10

Calcium Chromate -1354 -1354 00 00 -1 -10

Chromium Trioxide -1024 -1024 00 00 -1 -10

Lead Chromate -1286 -1286 00 00 -1 -10

NAC -1544 -1544 00 00 -1 -10

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Potassium Chromate -1240 -1240 00 00 -1 -10

Potassium Dichromate -1575 -1575 00 00 -1 -10

Sodium Chromate -1483 -1483 00 00 -1 -10

Sodium Dichromate -1837 -1837 00 00 -1 -10

Strontium Chromate -1259 -1259 00 00 -1 -10

Zinc Chromate -1064 -1064 00 00 -1 -10

Oxalic Acid -1125 -1125 00 00 -1 -10

Citric Acid -1666 -1666 00 00 -1 -10

Pentetic Acid -1644 -1644 00 00 -1 -10

Table 34 Results of protein (1cm8) and chromium compounds using HEX

SNo Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8

CaNa2EDTA -1406 -1406 00 00 -1 -10

Dimercaprol -1294 -1294 00 00 -1 -10

DMPS -1569 -1569 00 00 -1 -10

DMSA -1630 -1630 00 00 -1 -10

Ascorbic Acid -1751 -1751 00 00 -1 -10

Ammonium Dichromate -1721 -1721 00 00 -1 -10

Calcium Chromate -1193 -1193 00 00 -1 -10

Chromium Trioxide -833 -833 00 00 -1 -10

Lead Chromate -1121 -1121 00 00 -1 -10

NAC -1386 -1386 00 00 -1 -10

Potassium Chromate -1428 -1428 00 00 -1 -10

Potassium Dichromate -1713 -1713 00 00 -1 -10

Sodium Chromate -1543 -1543 00 00 -1 -10

Sodium Dichromate -1913 -1913 00 00 -1 -10

Strontium Chromate -1111 -1111 00 00 -1 -10

Zinc Chromate -905 -905 00 00 -1 -10

Oxalic Acid -1041 -1041 00 00 -1 -10

Citric Acid -1697 -1697 00 00 -1 -10

Pentetic Acid -2297 -2297 00 00 -1 -10

Table 35 Docking of protein (JNK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK Arsenic pentaoxide -1332 -1332 00 00 -1 -10

Trichloro arsenic -1227 -1227 00 00 -1 -10

Arsenite -970 -970 00 00 -1 -10

Dmps -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

CaNa2EDTA -1282 -1282 00 00 -1 -10

Dimercaprol -2627 -2627 00 00 -1 -10

Pentetic Acid -1714 -1714 00 00 -1 -10

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Table 36 Docking of protein (ERK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

ERK2 Arsenic pentaoxide -1394 -1394 00 00 -1 -10

Trichloro arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

Dmps -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

CaNa2EDTA -1703 -1703 00 00 -1 -10

Dimercaprol -1362 -1362 00 00 -1 -10

Pentetic Acid -2598 -2598 00 00 -1 -10

Table 37 Docking of protein (1cm8) with Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8 Arsenic Pentaoxide -1394 -1394 00 00 -1 -10

Trichloro Arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

DMPS -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

Dimercaprol -1703 -1703 00 00 -1 -10

Pentetic acid -1362 -1362 00 00 -1 -10

CaNa2EDTA -2598 -2598 00 00 -1 -10

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DMSA -7489 -6234 -125

DMPS -7484 -6234 -125

Pentetic acid -124 -8082 -3491

Citric acid -3156 -2876 -162

Table 15 Docking of protein (ERK+ oxalic acid) and Chromium chelators using iGemdock

Interaction with ERK complex

(1erk+oxalic acid)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -403 098 305

Calcium Chromate 1533 -101 -523

Chromium trioxide -4174 -3055 -1119

Lead Chromate -5997 -4615 -1383

Potassium chromate -6208 -3176 -3032

Potassium dichromate -2164 -118 -983

Sodium Chromate -6023 -4473 -155

Sodium dichromate -37 1109 -1478

Strontium dichromate -6028 -4629 1399

Zinc chromate 6025 -4626 -1399

NAC -6852 -4831 -202

EDTA -2206 -122 -111

CaNa2 EDTA -20573 -18141 -2432

Ascorbic acid -409 098 -305

Dimercaprol -4406 -3619 -787

DMSA -4702 -5949 -1448

DMPS -7485 -6244 -124

Pentetic acid -12386 -8101 -3462

Citric acid 1611 2411 -951

Oxalic Acid -6374 -2514 -386

Table 16 Docking of protein (ERK+ CaNa2EDTA ) and Chromium chelators using iGemdock

Interaction with ERK complex

(1ERK+CaNa2EDTA)

S No Chromium Compound amp Chelators

Energy VDW H bond

Ammonium dichromate -7887 -5191 -2636

Calcium Chromate -522 -1184 662

Chromium trioxide -4486 -3436 -105

Lead Chromate -6016 -4621 -1395

Potassium chromate -6223 -316 -3063

Potassium dichromate -647 -367 -28

Sodium Chromate -6231 -3216 -3015

Sodium dichromate -1231 1762 -2993

Strontium dichromate -5889 -2889 -2999

Zinc chromate -5963 -4563 -14

NAC -8033 -6505 -1528

EDTA 5419 697 -1249

CaNa2 EDTA -20216 -18332 -1884

Ascorbic acid -522 -1184 662

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Dimercaprol -4634 -3934 -7

DMSA -7122 -4415 -2362

DMPS -7483 -624 -1243

Pentetic acid -11966 -7884 -3202

Citric acid -4752 -4368 0

Oxalic Acid -6188 -1988 -42

Table 17 Docking of protein (p38) and Chromium chelators using iGemdock

Interaction with p38

(1CM8PDB)

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8777 -2025 -6752

Calcium Chromate -5536 -1036 -45

Chromium trioxide -4977 -2323 -2654

Lead Chromate -2162 -1809 -353

Potassium chromate -2295 -699 -1596

Potassium dichromate -002 -215 -213

Sodium Chromate -6005 -3905 0

Sodium dichromate -3052 -3052 0

Strontium dichromate -5848 -1506 -4342

Zinc chromate -5802 -2769 -3033

NAC -2481 -2252 -261

EDTA 717 992 -211

CaNa2 EDTA -5543 -5543 0

Ascorbic acid -8328 -5554 -2774

Dimercaprol -4183 -308 -1103

DMSA 215 1578 -1306

DMPS 2179 1063 11161

Pentetic acid -13594 -6098 -5487

Citric acid 376 -1556 -281

Oxalic Acid -869 123 -6863

Table 18 Docking of protein (p38+pentetic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + pentetic acid CaNa2EDTA -107785 -103145 0

Dimercaprol -419529 -326948 -925811

DMPS -22939 -22939 0

DMSA -771224 -27348 -350675

Ascorbic Acid -833929 -558692 -275237

Ammonium Dichromate -8686 -307137 -561463

Calcium Chromate -554359 -245877 -308482

Chromium Trioxide -444463 -123024 -321439

EDTA 476294 58652 -424288

Lead Chromate -554777 -24525 -309526

NAC -455641 22113 -851623

Potassium Chromate -604149 -394392 -209757

Potassium Dichromate -386133 -209309 -176824

Sodium Chromate -600969 -394303 -206667

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Sodium Dichromate 158287 158287 0

Strontium Chromate -580203 -153466 -426737

Zinc Chromate -587035 -149727 -437308

Oxalic Acid -843359 -299931 -543428

Citric Acid -277511 -130475 -887487

Pentetic Acid -12715 -657513 -409508

Table 19 Docking of protein (p38+ascorbic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + ascorbic acid CaNa2EDTA -552515 -552515 0

Dimercaprol -4102 -34037 -698302

DMPS -253021 -209491 -435298

DMSA -262783 -119413 -175942

Ascorbic Acid -802023 -6209 -181124

Ammonium Dichromate -873531 -319626 -553905

Calcium Chromate -572307 -283614 -288694

Chromium Trioxide -480978 -187094 -293885

EDTA 478337 451106 0863976

Lead Chromate -570902 -249848 -321054

NAC -2499 -224254 -320016

Potassium Chromate -604464 -395626 -208837

Potassium Dichromate -251016 -302943 0519266

Sodium Chromate -604487 -394487 -21

Sodium Dichromate -319878 -264535 -553423

Strontium Chromate -565178 -296697 -268481

Zinc Chromate -56384 -150357 -413482

Oxalic Acid -843349 -301709 -54164

Citric Acid -522187 -245506 -144289

Pentetic Acid -115815 -9522 -176548

Table 20 Docking of protein (p38+oxalic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + oxalic acid CaNa2EDTA -149731 -153167 0

Dimercaprol -419328 -309349 -109979

DMPS -187227 -121285 -659414

DMSA -391809 -264306 -986109

Ascorbic Acid -836065 -555787 -280279

Ammonium Dichromate -862373 -316897 -545477

Calcium Chromate -564483 -293374 -271109

Chromium Trioxide -486079 -215768 -270311

EDTA 354497 937581 -595682

Lead Chromate -554161 -248147 -306014

NAC 60297 63797 -35

Potassium Chromate -603304 -395487 -207817

Potassium Dichromate -842616 0154439 -85806

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Sodium Chromate -602941 -393577 -209365

Sodium Dichromate 208355 339175 -13082

Strontium Chromate -585022 -148232 -43679

Zinc Chromate -552619 -175496 -377122

Oxalic Acid -835422 -290957 -544465

Citric Acid 177157 754635 125058

Pentetic Acid -124389 -715684 -402151

Table 21 Docking of Protein (1cm8+CaNa2EDTA) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + CaNa2EDTA CaNa2EDTA -930812 -472089 -479911

Dimercaprol -39394 -338471 -554695

DMPS 266134 205531 606023

DMSA -92833 -353062 -689857

Ascorbic Acid -841032 -328199 -512833

Ammonium Dichromate -87746 -199707 -677753

Calcium Chromate -57682 -146278 -430542

Chromium Trioxide -483781 -205049 -278732

EDTA -317645 -194949 -133003

Lead Chromate -585776 -151438 -434338

NAC -31914 -305862 -167132

Potassium Chromate -604323 -394323 -21

Potassium Dichromate 279196 300283 -210865

Sodium Chromate -604404 -394996 -209408

Sodium Dichromate -228792 -122196 -106596

Strontium Chromate -576463 -154799 -421664

Zinc Chromate -580112 -15419 -425921

Oxalic Acid -829793 -381892 -447901

Citric Acid 0268638 -609665 -481507

Pentetic Acid -132066 -666871 -451708

Table 22 Docking of protein (1cm8+dimercaprol) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + dimercaprol CaNa2EDTA -881159 -925581 0

Dimercaprol -41031 -320725 -895855

DMPS 200459 263478 -630185

DMSA -224194 -227644 -405143

Ascorbic Acid -80522 -621871 -183349

Ammonium Dichromate -789765 -529891 -259873

Calcium Chromate -576981 -140897 -436084

Chromium Trioxide -489732 -243709 -246023

EDTA 646771 685532 -099332

Lead Chromate -570795 -252699 -318096

NAC -290655 -292751 0

Potassium Chromate -5941 -302974 -291125

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Potassium Dichromate -948656 -445751 -502905

Sodium Chromate -603918 -395351 -208567

Sodium Dichromate -912267 -838976 -07329

Strontium Chromate -553745 -248787 -304958

Zinc Chromate -55295 -245971 -306979

Oxalic Acid -828796 -297951 -530845

Citric Acid -134875 -200122 -277063

Pentetic Acid -129994 -649836 -445202

Table 23 Docking of protein (JNK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK Arsenic pentaoxide -4083 -846 -3237

Trichloro arsenic -189 -189 0

Arsenite -3465 -1147 -2318

DMPS -4184 -310 -1073

DMSA 424 914 -397

CaNa2EDTA -18999 -13775 -3932

Dimercaprol -3126 -2442 -684

Pentetic Acid -975 -622 -2624

Table 24 Docking of Protein (JNK+ Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK + Pentetic acid Arsenic pentaoxide -5003 -3303 -1701

CaNa2EDTA -12312 -7362 -60

Trichloro arsenic -2412 -2412 0

Arsenite -4063 -1422 -2642

DMPS 631 784 -153

DMSA -13 -179 -043

Dimercaprol -4442 -3046 -1396

Table 25 Docking of protein (JNK+ CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK+CaNa2EDTA Arsenic pentaoxide -5112 -279 -2314

Trichloro arsenic -2408 -2408 0

Arsenite -3921 -229 -1631

DMPS -1804 -1804 0

DMSA -1354 -1225 -475

Dimercaprol -4643 -3379 -1264

Table 26 Docking of protein (ERK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 Arsenic pentaoxide -5998 -3488 -251

Trichloro arsenic -2609 -2609 0

Arsenite -4329 -1685 -2644

DMPS -6553 -3354 -2999

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DMSA -1198 -1279 0

CaNa2EDTA -5816 -5816 0

Dimercaprol -4416 -2712 -1704

Pentetic Acid -12534 -7155 -3820

Table 27 Docking of protein (ERK + Pentetic acid ) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + Pentetic acid Arsenic pentaoxide -5989 -345 -2531

CaNa2EDTA -20351 -1837 -1981

Trichloro arsenic -2864 -2864 0

Arsenite -440 -994 -3426

DMPS -6088 -3479 -2608

DMSA -1743 -1735 -134

Dimercaprol -4454 -3011 -1443

Table 28 Docking ofprotein (ERK + CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + CaNa2EDTA Arsenic pentaoxide -5786 -318 -2606

Trichloro arsenic -264 -264 0

Arsenite -4553 -1167 -3386

DMPS -6176 -3895 -2281

DMSA -1928 -1646 -636

Dimercaprol -4377 -2791 -1586

Pentetic Acid -13629 -8383 -3688

Table 29 Docking of protein (p38) and Arsenic chelators using iGemdock

Receptor Ligands Total Energy VDW HBond

1cm8 Arsenic pentaoxide -5774 -185 -3925

Trichloro arsenic -1879 -1879 0

Arsenite -4382 -1405 -2978

DMPS -6079 -2818 -3661

DMSA -2831 408 -1625

CaNa2EDTA -21835 -1171 -7347

Dimercaprol -3663 -1915 -1749

Pentetic Acid -13588 -6108 -547

Table 30 Docking of Protein (p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + Pentetic acid

Arsenic pentaoxide -5639 -1743 -3896

CaNa2EDTA -645 -645 0

Trichloro arsenic -2543 -2543 0

Arsenite -4344 -1361 -2984

DMPS -3128 -1544 -1584

DMSA -1193 -734 -35

Dimercaprol -4211 -3286 -925

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Table 31 Docking of protein ( p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + CaNa2EDTA

Arsenic pentaoxide -5565 -266 -2905

Trichloro arsenic -2459 -2459 0

Arsenite -4202 -1053 -3149

DMPS -2831 -2653 -178

DMSA -3178 -3184 -067

Dimercaprol -4135 -3635 -5

Pentetic acid -13165 -672 -4432

Table 32 Results of protein (JNK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK CaNa2EDTA -1714 -1714 00 00 -1 -10

Dimercaprol -1282 -1282 00 00 -1 -10

DMPS -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

Ascorbic Acid -1642 -1642 00 00 -1 -10

Ammonium Dichromate -1574 -1574 00 00 -1 -10

Calcium Chromate -1363 -1363 00 00 -1 -10

Chromium Trioxide -920 -920 00 00 -1 -10

EDTA -2005 -2005 00 00 -1 -10

Lead Chromate -1171 -1171 00 00 -1 -10

NAC -1467 -1467 00 00 -1 -10

Potassium Chromate -1324 -1324 00 00 -1 -10

Potassium Dichromate -1473 -1473 00 00 -1 -10

Sodium Chromate -1545 -1545 00 00 -1 -10

Sodium Dichromate -1691 -1691 00 00 -1 -10

Strontium Chromate -1116 -1116 00 00 -1 -10

Zinc Chromate -995 -995 00 00 -1 -10

Oxalic Acid -1089 -1089 00 00 -1 -10

Citric Acid -1528 -1528 00 00 -1 -10

Pentetic Acid -2627 -2627 00 00 -1 -10

Table 33 Results of protein (1ERK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1ERK CaNa2EDTA -1751 -1751 00 00 -1 -10

Dimercaprol -1244 -1244 00 00 -1 -10

DMPS -1549 -1549 00 00 -1 -10

DMSA -1710 -1710 00 00 -1 -10

Ascorbic Acid -1710 -1710 00 00 -1 -10

Ammonium Dichromate -1797 -1797 00 00 -1 -10

Calcium Chromate -1354 -1354 00 00 -1 -10

Chromium Trioxide -1024 -1024 00 00 -1 -10

Lead Chromate -1286 -1286 00 00 -1 -10

NAC -1544 -1544 00 00 -1 -10

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Potassium Chromate -1240 -1240 00 00 -1 -10

Potassium Dichromate -1575 -1575 00 00 -1 -10

Sodium Chromate -1483 -1483 00 00 -1 -10

Sodium Dichromate -1837 -1837 00 00 -1 -10

Strontium Chromate -1259 -1259 00 00 -1 -10

Zinc Chromate -1064 -1064 00 00 -1 -10

Oxalic Acid -1125 -1125 00 00 -1 -10

Citric Acid -1666 -1666 00 00 -1 -10

Pentetic Acid -1644 -1644 00 00 -1 -10

Table 34 Results of protein (1cm8) and chromium compounds using HEX

SNo Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8

CaNa2EDTA -1406 -1406 00 00 -1 -10

Dimercaprol -1294 -1294 00 00 -1 -10

DMPS -1569 -1569 00 00 -1 -10

DMSA -1630 -1630 00 00 -1 -10

Ascorbic Acid -1751 -1751 00 00 -1 -10

Ammonium Dichromate -1721 -1721 00 00 -1 -10

Calcium Chromate -1193 -1193 00 00 -1 -10

Chromium Trioxide -833 -833 00 00 -1 -10

Lead Chromate -1121 -1121 00 00 -1 -10

NAC -1386 -1386 00 00 -1 -10

Potassium Chromate -1428 -1428 00 00 -1 -10

Potassium Dichromate -1713 -1713 00 00 -1 -10

Sodium Chromate -1543 -1543 00 00 -1 -10

Sodium Dichromate -1913 -1913 00 00 -1 -10

Strontium Chromate -1111 -1111 00 00 -1 -10

Zinc Chromate -905 -905 00 00 -1 -10

Oxalic Acid -1041 -1041 00 00 -1 -10

Citric Acid -1697 -1697 00 00 -1 -10

Pentetic Acid -2297 -2297 00 00 -1 -10

Table 35 Docking of protein (JNK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK Arsenic pentaoxide -1332 -1332 00 00 -1 -10

Trichloro arsenic -1227 -1227 00 00 -1 -10

Arsenite -970 -970 00 00 -1 -10

Dmps -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

CaNa2EDTA -1282 -1282 00 00 -1 -10

Dimercaprol -2627 -2627 00 00 -1 -10

Pentetic Acid -1714 -1714 00 00 -1 -10

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Table 36 Docking of protein (ERK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

ERK2 Arsenic pentaoxide -1394 -1394 00 00 -1 -10

Trichloro arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

Dmps -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

CaNa2EDTA -1703 -1703 00 00 -1 -10

Dimercaprol -1362 -1362 00 00 -1 -10

Pentetic Acid -2598 -2598 00 00 -1 -10

Table 37 Docking of protein (1cm8) with Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8 Arsenic Pentaoxide -1394 -1394 00 00 -1 -10

Trichloro Arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

DMPS -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

Dimercaprol -1703 -1703 00 00 -1 -10

Pentetic acid -1362 -1362 00 00 -1 -10

CaNa2EDTA -2598 -2598 00 00 -1 -10

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Dimercaprol -4634 -3934 -7

DMSA -7122 -4415 -2362

DMPS -7483 -624 -1243

Pentetic acid -11966 -7884 -3202

Citric acid -4752 -4368 0

Oxalic Acid -6188 -1988 -42

Table 17 Docking of protein (p38) and Chromium chelators using iGemdock

Interaction with p38

(1CM8PDB)

S No Chromium Compound amp Chelators Energy VDW H bond

Ammonium dichromate -8777 -2025 -6752

Calcium Chromate -5536 -1036 -45

Chromium trioxide -4977 -2323 -2654

Lead Chromate -2162 -1809 -353

Potassium chromate -2295 -699 -1596

Potassium dichromate -002 -215 -213

Sodium Chromate -6005 -3905 0

Sodium dichromate -3052 -3052 0

Strontium dichromate -5848 -1506 -4342

Zinc chromate -5802 -2769 -3033

NAC -2481 -2252 -261

EDTA 717 992 -211

CaNa2 EDTA -5543 -5543 0

Ascorbic acid -8328 -5554 -2774

Dimercaprol -4183 -308 -1103

DMSA 215 1578 -1306

DMPS 2179 1063 11161

Pentetic acid -13594 -6098 -5487

Citric acid 376 -1556 -281

Oxalic Acid -869 123 -6863

Table 18 Docking of protein (p38+pentetic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + pentetic acid CaNa2EDTA -107785 -103145 0

Dimercaprol -419529 -326948 -925811

DMPS -22939 -22939 0

DMSA -771224 -27348 -350675

Ascorbic Acid -833929 -558692 -275237

Ammonium Dichromate -8686 -307137 -561463

Calcium Chromate -554359 -245877 -308482

Chromium Trioxide -444463 -123024 -321439

EDTA 476294 58652 -424288

Lead Chromate -554777 -24525 -309526

NAC -455641 22113 -851623

Potassium Chromate -604149 -394392 -209757

Potassium Dichromate -386133 -209309 -176824

Sodium Chromate -600969 -394303 -206667

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Sodium Dichromate 158287 158287 0

Strontium Chromate -580203 -153466 -426737

Zinc Chromate -587035 -149727 -437308

Oxalic Acid -843359 -299931 -543428

Citric Acid -277511 -130475 -887487

Pentetic Acid -12715 -657513 -409508

Table 19 Docking of protein (p38+ascorbic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + ascorbic acid CaNa2EDTA -552515 -552515 0

Dimercaprol -4102 -34037 -698302

DMPS -253021 -209491 -435298

DMSA -262783 -119413 -175942

Ascorbic Acid -802023 -6209 -181124

Ammonium Dichromate -873531 -319626 -553905

Calcium Chromate -572307 -283614 -288694

Chromium Trioxide -480978 -187094 -293885

EDTA 478337 451106 0863976

Lead Chromate -570902 -249848 -321054

NAC -2499 -224254 -320016

Potassium Chromate -604464 -395626 -208837

Potassium Dichromate -251016 -302943 0519266

Sodium Chromate -604487 -394487 -21

Sodium Dichromate -319878 -264535 -553423

Strontium Chromate -565178 -296697 -268481

Zinc Chromate -56384 -150357 -413482

Oxalic Acid -843349 -301709 -54164

Citric Acid -522187 -245506 -144289

Pentetic Acid -115815 -9522 -176548

Table 20 Docking of protein (p38+oxalic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + oxalic acid CaNa2EDTA -149731 -153167 0

Dimercaprol -419328 -309349 -109979

DMPS -187227 -121285 -659414

DMSA -391809 -264306 -986109

Ascorbic Acid -836065 -555787 -280279

Ammonium Dichromate -862373 -316897 -545477

Calcium Chromate -564483 -293374 -271109

Chromium Trioxide -486079 -215768 -270311

EDTA 354497 937581 -595682

Lead Chromate -554161 -248147 -306014

NAC 60297 63797 -35

Potassium Chromate -603304 -395487 -207817

Potassium Dichromate -842616 0154439 -85806

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Sodium Chromate -602941 -393577 -209365

Sodium Dichromate 208355 339175 -13082

Strontium Chromate -585022 -148232 -43679

Zinc Chromate -552619 -175496 -377122

Oxalic Acid -835422 -290957 -544465

Citric Acid 177157 754635 125058

Pentetic Acid -124389 -715684 -402151

Table 21 Docking of Protein (1cm8+CaNa2EDTA) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + CaNa2EDTA CaNa2EDTA -930812 -472089 -479911

Dimercaprol -39394 -338471 -554695

DMPS 266134 205531 606023

DMSA -92833 -353062 -689857

Ascorbic Acid -841032 -328199 -512833

Ammonium Dichromate -87746 -199707 -677753

Calcium Chromate -57682 -146278 -430542

Chromium Trioxide -483781 -205049 -278732

EDTA -317645 -194949 -133003

Lead Chromate -585776 -151438 -434338

NAC -31914 -305862 -167132

Potassium Chromate -604323 -394323 -21

Potassium Dichromate 279196 300283 -210865

Sodium Chromate -604404 -394996 -209408

Sodium Dichromate -228792 -122196 -106596

Strontium Chromate -576463 -154799 -421664

Zinc Chromate -580112 -15419 -425921

Oxalic Acid -829793 -381892 -447901

Citric Acid 0268638 -609665 -481507

Pentetic Acid -132066 -666871 -451708

Table 22 Docking of protein (1cm8+dimercaprol) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + dimercaprol CaNa2EDTA -881159 -925581 0

Dimercaprol -41031 -320725 -895855

DMPS 200459 263478 -630185

DMSA -224194 -227644 -405143

Ascorbic Acid -80522 -621871 -183349

Ammonium Dichromate -789765 -529891 -259873

Calcium Chromate -576981 -140897 -436084

Chromium Trioxide -489732 -243709 -246023

EDTA 646771 685532 -099332

Lead Chromate -570795 -252699 -318096

NAC -290655 -292751 0

Potassium Chromate -5941 -302974 -291125

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Potassium Dichromate -948656 -445751 -502905

Sodium Chromate -603918 -395351 -208567

Sodium Dichromate -912267 -838976 -07329

Strontium Chromate -553745 -248787 -304958

Zinc Chromate -55295 -245971 -306979

Oxalic Acid -828796 -297951 -530845

Citric Acid -134875 -200122 -277063

Pentetic Acid -129994 -649836 -445202

Table 23 Docking of protein (JNK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK Arsenic pentaoxide -4083 -846 -3237

Trichloro arsenic -189 -189 0

Arsenite -3465 -1147 -2318

DMPS -4184 -310 -1073

DMSA 424 914 -397

CaNa2EDTA -18999 -13775 -3932

Dimercaprol -3126 -2442 -684

Pentetic Acid -975 -622 -2624

Table 24 Docking of Protein (JNK+ Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK + Pentetic acid Arsenic pentaoxide -5003 -3303 -1701

CaNa2EDTA -12312 -7362 -60

Trichloro arsenic -2412 -2412 0

Arsenite -4063 -1422 -2642

DMPS 631 784 -153

DMSA -13 -179 -043

Dimercaprol -4442 -3046 -1396

Table 25 Docking of protein (JNK+ CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK+CaNa2EDTA Arsenic pentaoxide -5112 -279 -2314

Trichloro arsenic -2408 -2408 0

Arsenite -3921 -229 -1631

DMPS -1804 -1804 0

DMSA -1354 -1225 -475

Dimercaprol -4643 -3379 -1264

Table 26 Docking of protein (ERK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 Arsenic pentaoxide -5998 -3488 -251

Trichloro arsenic -2609 -2609 0

Arsenite -4329 -1685 -2644

DMPS -6553 -3354 -2999

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DMSA -1198 -1279 0

CaNa2EDTA -5816 -5816 0

Dimercaprol -4416 -2712 -1704

Pentetic Acid -12534 -7155 -3820

Table 27 Docking of protein (ERK + Pentetic acid ) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + Pentetic acid Arsenic pentaoxide -5989 -345 -2531

CaNa2EDTA -20351 -1837 -1981

Trichloro arsenic -2864 -2864 0

Arsenite -440 -994 -3426

DMPS -6088 -3479 -2608

DMSA -1743 -1735 -134

Dimercaprol -4454 -3011 -1443

Table 28 Docking ofprotein (ERK + CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + CaNa2EDTA Arsenic pentaoxide -5786 -318 -2606

Trichloro arsenic -264 -264 0

Arsenite -4553 -1167 -3386

DMPS -6176 -3895 -2281

DMSA -1928 -1646 -636

Dimercaprol -4377 -2791 -1586

Pentetic Acid -13629 -8383 -3688

Table 29 Docking of protein (p38) and Arsenic chelators using iGemdock

Receptor Ligands Total Energy VDW HBond

1cm8 Arsenic pentaoxide -5774 -185 -3925

Trichloro arsenic -1879 -1879 0

Arsenite -4382 -1405 -2978

DMPS -6079 -2818 -3661

DMSA -2831 408 -1625

CaNa2EDTA -21835 -1171 -7347

Dimercaprol -3663 -1915 -1749

Pentetic Acid -13588 -6108 -547

Table 30 Docking of Protein (p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + Pentetic acid

Arsenic pentaoxide -5639 -1743 -3896

CaNa2EDTA -645 -645 0

Trichloro arsenic -2543 -2543 0

Arsenite -4344 -1361 -2984

DMPS -3128 -1544 -1584

DMSA -1193 -734 -35

Dimercaprol -4211 -3286 -925

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Table 31 Docking of protein ( p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + CaNa2EDTA

Arsenic pentaoxide -5565 -266 -2905

Trichloro arsenic -2459 -2459 0

Arsenite -4202 -1053 -3149

DMPS -2831 -2653 -178

DMSA -3178 -3184 -067

Dimercaprol -4135 -3635 -5

Pentetic acid -13165 -672 -4432

Table 32 Results of protein (JNK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK CaNa2EDTA -1714 -1714 00 00 -1 -10

Dimercaprol -1282 -1282 00 00 -1 -10

DMPS -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

Ascorbic Acid -1642 -1642 00 00 -1 -10

Ammonium Dichromate -1574 -1574 00 00 -1 -10

Calcium Chromate -1363 -1363 00 00 -1 -10

Chromium Trioxide -920 -920 00 00 -1 -10

EDTA -2005 -2005 00 00 -1 -10

Lead Chromate -1171 -1171 00 00 -1 -10

NAC -1467 -1467 00 00 -1 -10

Potassium Chromate -1324 -1324 00 00 -1 -10

Potassium Dichromate -1473 -1473 00 00 -1 -10

Sodium Chromate -1545 -1545 00 00 -1 -10

Sodium Dichromate -1691 -1691 00 00 -1 -10

Strontium Chromate -1116 -1116 00 00 -1 -10

Zinc Chromate -995 -995 00 00 -1 -10

Oxalic Acid -1089 -1089 00 00 -1 -10

Citric Acid -1528 -1528 00 00 -1 -10

Pentetic Acid -2627 -2627 00 00 -1 -10

Table 33 Results of protein (1ERK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1ERK CaNa2EDTA -1751 -1751 00 00 -1 -10

Dimercaprol -1244 -1244 00 00 -1 -10

DMPS -1549 -1549 00 00 -1 -10

DMSA -1710 -1710 00 00 -1 -10

Ascorbic Acid -1710 -1710 00 00 -1 -10

Ammonium Dichromate -1797 -1797 00 00 -1 -10

Calcium Chromate -1354 -1354 00 00 -1 -10

Chromium Trioxide -1024 -1024 00 00 -1 -10

Lead Chromate -1286 -1286 00 00 -1 -10

NAC -1544 -1544 00 00 -1 -10

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Potassium Chromate -1240 -1240 00 00 -1 -10

Potassium Dichromate -1575 -1575 00 00 -1 -10

Sodium Chromate -1483 -1483 00 00 -1 -10

Sodium Dichromate -1837 -1837 00 00 -1 -10

Strontium Chromate -1259 -1259 00 00 -1 -10

Zinc Chromate -1064 -1064 00 00 -1 -10

Oxalic Acid -1125 -1125 00 00 -1 -10

Citric Acid -1666 -1666 00 00 -1 -10

Pentetic Acid -1644 -1644 00 00 -1 -10

Table 34 Results of protein (1cm8) and chromium compounds using HEX

SNo Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8

CaNa2EDTA -1406 -1406 00 00 -1 -10

Dimercaprol -1294 -1294 00 00 -1 -10

DMPS -1569 -1569 00 00 -1 -10

DMSA -1630 -1630 00 00 -1 -10

Ascorbic Acid -1751 -1751 00 00 -1 -10

Ammonium Dichromate -1721 -1721 00 00 -1 -10

Calcium Chromate -1193 -1193 00 00 -1 -10

Chromium Trioxide -833 -833 00 00 -1 -10

Lead Chromate -1121 -1121 00 00 -1 -10

NAC -1386 -1386 00 00 -1 -10

Potassium Chromate -1428 -1428 00 00 -1 -10

Potassium Dichromate -1713 -1713 00 00 -1 -10

Sodium Chromate -1543 -1543 00 00 -1 -10

Sodium Dichromate -1913 -1913 00 00 -1 -10

Strontium Chromate -1111 -1111 00 00 -1 -10

Zinc Chromate -905 -905 00 00 -1 -10

Oxalic Acid -1041 -1041 00 00 -1 -10

Citric Acid -1697 -1697 00 00 -1 -10

Pentetic Acid -2297 -2297 00 00 -1 -10

Table 35 Docking of protein (JNK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK Arsenic pentaoxide -1332 -1332 00 00 -1 -10

Trichloro arsenic -1227 -1227 00 00 -1 -10

Arsenite -970 -970 00 00 -1 -10

Dmps -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

CaNa2EDTA -1282 -1282 00 00 -1 -10

Dimercaprol -2627 -2627 00 00 -1 -10

Pentetic Acid -1714 -1714 00 00 -1 -10

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Table 36 Docking of protein (ERK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

ERK2 Arsenic pentaoxide -1394 -1394 00 00 -1 -10

Trichloro arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

Dmps -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

CaNa2EDTA -1703 -1703 00 00 -1 -10

Dimercaprol -1362 -1362 00 00 -1 -10

Pentetic Acid -2598 -2598 00 00 -1 -10

Table 37 Docking of protein (1cm8) with Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8 Arsenic Pentaoxide -1394 -1394 00 00 -1 -10

Trichloro Arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

DMPS -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

Dimercaprol -1703 -1703 00 00 -1 -10

Pentetic acid -1362 -1362 00 00 -1 -10

CaNa2EDTA -2598 -2598 00 00 -1 -10

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Sodium Dichromate 158287 158287 0

Strontium Chromate -580203 -153466 -426737

Zinc Chromate -587035 -149727 -437308

Oxalic Acid -843359 -299931 -543428

Citric Acid -277511 -130475 -887487

Pentetic Acid -12715 -657513 -409508

Table 19 Docking of protein (p38+ascorbic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + ascorbic acid CaNa2EDTA -552515 -552515 0

Dimercaprol -4102 -34037 -698302

DMPS -253021 -209491 -435298

DMSA -262783 -119413 -175942

Ascorbic Acid -802023 -6209 -181124

Ammonium Dichromate -873531 -319626 -553905

Calcium Chromate -572307 -283614 -288694

Chromium Trioxide -480978 -187094 -293885

EDTA 478337 451106 0863976

Lead Chromate -570902 -249848 -321054

NAC -2499 -224254 -320016

Potassium Chromate -604464 -395626 -208837

Potassium Dichromate -251016 -302943 0519266

Sodium Chromate -604487 -394487 -21

Sodium Dichromate -319878 -264535 -553423

Strontium Chromate -565178 -296697 -268481

Zinc Chromate -56384 -150357 -413482

Oxalic Acid -843349 -301709 -54164

Citric Acid -522187 -245506 -144289

Pentetic Acid -115815 -9522 -176548

Table 20 Docking of protein (p38+oxalic acid) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + oxalic acid CaNa2EDTA -149731 -153167 0

Dimercaprol -419328 -309349 -109979

DMPS -187227 -121285 -659414

DMSA -391809 -264306 -986109

Ascorbic Acid -836065 -555787 -280279

Ammonium Dichromate -862373 -316897 -545477

Calcium Chromate -564483 -293374 -271109

Chromium Trioxide -486079 -215768 -270311

EDTA 354497 937581 -595682

Lead Chromate -554161 -248147 -306014

NAC 60297 63797 -35

Potassium Chromate -603304 -395487 -207817

Potassium Dichromate -842616 0154439 -85806

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Sodium Chromate -602941 -393577 -209365

Sodium Dichromate 208355 339175 -13082

Strontium Chromate -585022 -148232 -43679

Zinc Chromate -552619 -175496 -377122

Oxalic Acid -835422 -290957 -544465

Citric Acid 177157 754635 125058

Pentetic Acid -124389 -715684 -402151

Table 21 Docking of Protein (1cm8+CaNa2EDTA) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + CaNa2EDTA CaNa2EDTA -930812 -472089 -479911

Dimercaprol -39394 -338471 -554695

DMPS 266134 205531 606023

DMSA -92833 -353062 -689857

Ascorbic Acid -841032 -328199 -512833

Ammonium Dichromate -87746 -199707 -677753

Calcium Chromate -57682 -146278 -430542

Chromium Trioxide -483781 -205049 -278732

EDTA -317645 -194949 -133003

Lead Chromate -585776 -151438 -434338

NAC -31914 -305862 -167132

Potassium Chromate -604323 -394323 -21

Potassium Dichromate 279196 300283 -210865

Sodium Chromate -604404 -394996 -209408

Sodium Dichromate -228792 -122196 -106596

Strontium Chromate -576463 -154799 -421664

Zinc Chromate -580112 -15419 -425921

Oxalic Acid -829793 -381892 -447901

Citric Acid 0268638 -609665 -481507

Pentetic Acid -132066 -666871 -451708

Table 22 Docking of protein (1cm8+dimercaprol) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + dimercaprol CaNa2EDTA -881159 -925581 0

Dimercaprol -41031 -320725 -895855

DMPS 200459 263478 -630185

DMSA -224194 -227644 -405143

Ascorbic Acid -80522 -621871 -183349

Ammonium Dichromate -789765 -529891 -259873

Calcium Chromate -576981 -140897 -436084

Chromium Trioxide -489732 -243709 -246023

EDTA 646771 685532 -099332

Lead Chromate -570795 -252699 -318096

NAC -290655 -292751 0

Potassium Chromate -5941 -302974 -291125

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Potassium Dichromate -948656 -445751 -502905

Sodium Chromate -603918 -395351 -208567

Sodium Dichromate -912267 -838976 -07329

Strontium Chromate -553745 -248787 -304958

Zinc Chromate -55295 -245971 -306979

Oxalic Acid -828796 -297951 -530845

Citric Acid -134875 -200122 -277063

Pentetic Acid -129994 -649836 -445202

Table 23 Docking of protein (JNK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK Arsenic pentaoxide -4083 -846 -3237

Trichloro arsenic -189 -189 0

Arsenite -3465 -1147 -2318

DMPS -4184 -310 -1073

DMSA 424 914 -397

CaNa2EDTA -18999 -13775 -3932

Dimercaprol -3126 -2442 -684

Pentetic Acid -975 -622 -2624

Table 24 Docking of Protein (JNK+ Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK + Pentetic acid Arsenic pentaoxide -5003 -3303 -1701

CaNa2EDTA -12312 -7362 -60

Trichloro arsenic -2412 -2412 0

Arsenite -4063 -1422 -2642

DMPS 631 784 -153

DMSA -13 -179 -043

Dimercaprol -4442 -3046 -1396

Table 25 Docking of protein (JNK+ CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK+CaNa2EDTA Arsenic pentaoxide -5112 -279 -2314

Trichloro arsenic -2408 -2408 0

Arsenite -3921 -229 -1631

DMPS -1804 -1804 0

DMSA -1354 -1225 -475

Dimercaprol -4643 -3379 -1264

Table 26 Docking of protein (ERK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 Arsenic pentaoxide -5998 -3488 -251

Trichloro arsenic -2609 -2609 0

Arsenite -4329 -1685 -2644

DMPS -6553 -3354 -2999

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DMSA -1198 -1279 0

CaNa2EDTA -5816 -5816 0

Dimercaprol -4416 -2712 -1704

Pentetic Acid -12534 -7155 -3820

Table 27 Docking of protein (ERK + Pentetic acid ) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + Pentetic acid Arsenic pentaoxide -5989 -345 -2531

CaNa2EDTA -20351 -1837 -1981

Trichloro arsenic -2864 -2864 0

Arsenite -440 -994 -3426

DMPS -6088 -3479 -2608

DMSA -1743 -1735 -134

Dimercaprol -4454 -3011 -1443

Table 28 Docking ofprotein (ERK + CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + CaNa2EDTA Arsenic pentaoxide -5786 -318 -2606

Trichloro arsenic -264 -264 0

Arsenite -4553 -1167 -3386

DMPS -6176 -3895 -2281

DMSA -1928 -1646 -636

Dimercaprol -4377 -2791 -1586

Pentetic Acid -13629 -8383 -3688

Table 29 Docking of protein (p38) and Arsenic chelators using iGemdock

Receptor Ligands Total Energy VDW HBond

1cm8 Arsenic pentaoxide -5774 -185 -3925

Trichloro arsenic -1879 -1879 0

Arsenite -4382 -1405 -2978

DMPS -6079 -2818 -3661

DMSA -2831 408 -1625

CaNa2EDTA -21835 -1171 -7347

Dimercaprol -3663 -1915 -1749

Pentetic Acid -13588 -6108 -547

Table 30 Docking of Protein (p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + Pentetic acid

Arsenic pentaoxide -5639 -1743 -3896

CaNa2EDTA -645 -645 0

Trichloro arsenic -2543 -2543 0

Arsenite -4344 -1361 -2984

DMPS -3128 -1544 -1584

DMSA -1193 -734 -35

Dimercaprol -4211 -3286 -925

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Table 31 Docking of protein ( p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + CaNa2EDTA

Arsenic pentaoxide -5565 -266 -2905

Trichloro arsenic -2459 -2459 0

Arsenite -4202 -1053 -3149

DMPS -2831 -2653 -178

DMSA -3178 -3184 -067

Dimercaprol -4135 -3635 -5

Pentetic acid -13165 -672 -4432

Table 32 Results of protein (JNK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK CaNa2EDTA -1714 -1714 00 00 -1 -10

Dimercaprol -1282 -1282 00 00 -1 -10

DMPS -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

Ascorbic Acid -1642 -1642 00 00 -1 -10

Ammonium Dichromate -1574 -1574 00 00 -1 -10

Calcium Chromate -1363 -1363 00 00 -1 -10

Chromium Trioxide -920 -920 00 00 -1 -10

EDTA -2005 -2005 00 00 -1 -10

Lead Chromate -1171 -1171 00 00 -1 -10

NAC -1467 -1467 00 00 -1 -10

Potassium Chromate -1324 -1324 00 00 -1 -10

Potassium Dichromate -1473 -1473 00 00 -1 -10

Sodium Chromate -1545 -1545 00 00 -1 -10

Sodium Dichromate -1691 -1691 00 00 -1 -10

Strontium Chromate -1116 -1116 00 00 -1 -10

Zinc Chromate -995 -995 00 00 -1 -10

Oxalic Acid -1089 -1089 00 00 -1 -10

Citric Acid -1528 -1528 00 00 -1 -10

Pentetic Acid -2627 -2627 00 00 -1 -10

Table 33 Results of protein (1ERK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1ERK CaNa2EDTA -1751 -1751 00 00 -1 -10

Dimercaprol -1244 -1244 00 00 -1 -10

DMPS -1549 -1549 00 00 -1 -10

DMSA -1710 -1710 00 00 -1 -10

Ascorbic Acid -1710 -1710 00 00 -1 -10

Ammonium Dichromate -1797 -1797 00 00 -1 -10

Calcium Chromate -1354 -1354 00 00 -1 -10

Chromium Trioxide -1024 -1024 00 00 -1 -10

Lead Chromate -1286 -1286 00 00 -1 -10

NAC -1544 -1544 00 00 -1 -10

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Potassium Chromate -1240 -1240 00 00 -1 -10

Potassium Dichromate -1575 -1575 00 00 -1 -10

Sodium Chromate -1483 -1483 00 00 -1 -10

Sodium Dichromate -1837 -1837 00 00 -1 -10

Strontium Chromate -1259 -1259 00 00 -1 -10

Zinc Chromate -1064 -1064 00 00 -1 -10

Oxalic Acid -1125 -1125 00 00 -1 -10

Citric Acid -1666 -1666 00 00 -1 -10

Pentetic Acid -1644 -1644 00 00 -1 -10

Table 34 Results of protein (1cm8) and chromium compounds using HEX

SNo Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8

CaNa2EDTA -1406 -1406 00 00 -1 -10

Dimercaprol -1294 -1294 00 00 -1 -10

DMPS -1569 -1569 00 00 -1 -10

DMSA -1630 -1630 00 00 -1 -10

Ascorbic Acid -1751 -1751 00 00 -1 -10

Ammonium Dichromate -1721 -1721 00 00 -1 -10

Calcium Chromate -1193 -1193 00 00 -1 -10

Chromium Trioxide -833 -833 00 00 -1 -10

Lead Chromate -1121 -1121 00 00 -1 -10

NAC -1386 -1386 00 00 -1 -10

Potassium Chromate -1428 -1428 00 00 -1 -10

Potassium Dichromate -1713 -1713 00 00 -1 -10

Sodium Chromate -1543 -1543 00 00 -1 -10

Sodium Dichromate -1913 -1913 00 00 -1 -10

Strontium Chromate -1111 -1111 00 00 -1 -10

Zinc Chromate -905 -905 00 00 -1 -10

Oxalic Acid -1041 -1041 00 00 -1 -10

Citric Acid -1697 -1697 00 00 -1 -10

Pentetic Acid -2297 -2297 00 00 -1 -10

Table 35 Docking of protein (JNK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK Arsenic pentaoxide -1332 -1332 00 00 -1 -10

Trichloro arsenic -1227 -1227 00 00 -1 -10

Arsenite -970 -970 00 00 -1 -10

Dmps -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

CaNa2EDTA -1282 -1282 00 00 -1 -10

Dimercaprol -2627 -2627 00 00 -1 -10

Pentetic Acid -1714 -1714 00 00 -1 -10

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Table 36 Docking of protein (ERK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

ERK2 Arsenic pentaoxide -1394 -1394 00 00 -1 -10

Trichloro arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

Dmps -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

CaNa2EDTA -1703 -1703 00 00 -1 -10

Dimercaprol -1362 -1362 00 00 -1 -10

Pentetic Acid -2598 -2598 00 00 -1 -10

Table 37 Docking of protein (1cm8) with Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8 Arsenic Pentaoxide -1394 -1394 00 00 -1 -10

Trichloro Arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

DMPS -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

Dimercaprol -1703 -1703 00 00 -1 -10

Pentetic acid -1362 -1362 00 00 -1 -10

CaNa2EDTA -2598 -2598 00 00 -1 -10

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Sodium Chromate -602941 -393577 -209365

Sodium Dichromate 208355 339175 -13082

Strontium Chromate -585022 -148232 -43679

Zinc Chromate -552619 -175496 -377122

Oxalic Acid -835422 -290957 -544465

Citric Acid 177157 754635 125058

Pentetic Acid -124389 -715684 -402151

Table 21 Docking of Protein (1cm8+CaNa2EDTA) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + CaNa2EDTA CaNa2EDTA -930812 -472089 -479911

Dimercaprol -39394 -338471 -554695

DMPS 266134 205531 606023

DMSA -92833 -353062 -689857

Ascorbic Acid -841032 -328199 -512833

Ammonium Dichromate -87746 -199707 -677753

Calcium Chromate -57682 -146278 -430542

Chromium Trioxide -483781 -205049 -278732

EDTA -317645 -194949 -133003

Lead Chromate -585776 -151438 -434338

NAC -31914 -305862 -167132

Potassium Chromate -604323 -394323 -21

Potassium Dichromate 279196 300283 -210865

Sodium Chromate -604404 -394996 -209408

Sodium Dichromate -228792 -122196 -106596

Strontium Chromate -576463 -154799 -421664

Zinc Chromate -580112 -15419 -425921

Oxalic Acid -829793 -381892 -447901

Citric Acid 0268638 -609665 -481507

Pentetic Acid -132066 -666871 -451708

Table 22 Docking of protein (1cm8+dimercaprol) and Chromium chelators using iGemdock

S No Receptor Ligands Total Energy VDW HBond

1cm8 + dimercaprol CaNa2EDTA -881159 -925581 0

Dimercaprol -41031 -320725 -895855

DMPS 200459 263478 -630185

DMSA -224194 -227644 -405143

Ascorbic Acid -80522 -621871 -183349

Ammonium Dichromate -789765 -529891 -259873

Calcium Chromate -576981 -140897 -436084

Chromium Trioxide -489732 -243709 -246023

EDTA 646771 685532 -099332

Lead Chromate -570795 -252699 -318096

NAC -290655 -292751 0

Potassium Chromate -5941 -302974 -291125

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Potassium Dichromate -948656 -445751 -502905

Sodium Chromate -603918 -395351 -208567

Sodium Dichromate -912267 -838976 -07329

Strontium Chromate -553745 -248787 -304958

Zinc Chromate -55295 -245971 -306979

Oxalic Acid -828796 -297951 -530845

Citric Acid -134875 -200122 -277063

Pentetic Acid -129994 -649836 -445202

Table 23 Docking of protein (JNK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK Arsenic pentaoxide -4083 -846 -3237

Trichloro arsenic -189 -189 0

Arsenite -3465 -1147 -2318

DMPS -4184 -310 -1073

DMSA 424 914 -397

CaNa2EDTA -18999 -13775 -3932

Dimercaprol -3126 -2442 -684

Pentetic Acid -975 -622 -2624

Table 24 Docking of Protein (JNK+ Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK + Pentetic acid Arsenic pentaoxide -5003 -3303 -1701

CaNa2EDTA -12312 -7362 -60

Trichloro arsenic -2412 -2412 0

Arsenite -4063 -1422 -2642

DMPS 631 784 -153

DMSA -13 -179 -043

Dimercaprol -4442 -3046 -1396

Table 25 Docking of protein (JNK+ CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK+CaNa2EDTA Arsenic pentaoxide -5112 -279 -2314

Trichloro arsenic -2408 -2408 0

Arsenite -3921 -229 -1631

DMPS -1804 -1804 0

DMSA -1354 -1225 -475

Dimercaprol -4643 -3379 -1264

Table 26 Docking of protein (ERK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 Arsenic pentaoxide -5998 -3488 -251

Trichloro arsenic -2609 -2609 0

Arsenite -4329 -1685 -2644

DMPS -6553 -3354 -2999

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DMSA -1198 -1279 0

CaNa2EDTA -5816 -5816 0

Dimercaprol -4416 -2712 -1704

Pentetic Acid -12534 -7155 -3820

Table 27 Docking of protein (ERK + Pentetic acid ) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + Pentetic acid Arsenic pentaoxide -5989 -345 -2531

CaNa2EDTA -20351 -1837 -1981

Trichloro arsenic -2864 -2864 0

Arsenite -440 -994 -3426

DMPS -6088 -3479 -2608

DMSA -1743 -1735 -134

Dimercaprol -4454 -3011 -1443

Table 28 Docking ofprotein (ERK + CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + CaNa2EDTA Arsenic pentaoxide -5786 -318 -2606

Trichloro arsenic -264 -264 0

Arsenite -4553 -1167 -3386

DMPS -6176 -3895 -2281

DMSA -1928 -1646 -636

Dimercaprol -4377 -2791 -1586

Pentetic Acid -13629 -8383 -3688

Table 29 Docking of protein (p38) and Arsenic chelators using iGemdock

Receptor Ligands Total Energy VDW HBond

1cm8 Arsenic pentaoxide -5774 -185 -3925

Trichloro arsenic -1879 -1879 0

Arsenite -4382 -1405 -2978

DMPS -6079 -2818 -3661

DMSA -2831 408 -1625

CaNa2EDTA -21835 -1171 -7347

Dimercaprol -3663 -1915 -1749

Pentetic Acid -13588 -6108 -547

Table 30 Docking of Protein (p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + Pentetic acid

Arsenic pentaoxide -5639 -1743 -3896

CaNa2EDTA -645 -645 0

Trichloro arsenic -2543 -2543 0

Arsenite -4344 -1361 -2984

DMPS -3128 -1544 -1584

DMSA -1193 -734 -35

Dimercaprol -4211 -3286 -925

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Table 31 Docking of protein ( p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + CaNa2EDTA

Arsenic pentaoxide -5565 -266 -2905

Trichloro arsenic -2459 -2459 0

Arsenite -4202 -1053 -3149

DMPS -2831 -2653 -178

DMSA -3178 -3184 -067

Dimercaprol -4135 -3635 -5

Pentetic acid -13165 -672 -4432

Table 32 Results of protein (JNK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK CaNa2EDTA -1714 -1714 00 00 -1 -10

Dimercaprol -1282 -1282 00 00 -1 -10

DMPS -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

Ascorbic Acid -1642 -1642 00 00 -1 -10

Ammonium Dichromate -1574 -1574 00 00 -1 -10

Calcium Chromate -1363 -1363 00 00 -1 -10

Chromium Trioxide -920 -920 00 00 -1 -10

EDTA -2005 -2005 00 00 -1 -10

Lead Chromate -1171 -1171 00 00 -1 -10

NAC -1467 -1467 00 00 -1 -10

Potassium Chromate -1324 -1324 00 00 -1 -10

Potassium Dichromate -1473 -1473 00 00 -1 -10

Sodium Chromate -1545 -1545 00 00 -1 -10

Sodium Dichromate -1691 -1691 00 00 -1 -10

Strontium Chromate -1116 -1116 00 00 -1 -10

Zinc Chromate -995 -995 00 00 -1 -10

Oxalic Acid -1089 -1089 00 00 -1 -10

Citric Acid -1528 -1528 00 00 -1 -10

Pentetic Acid -2627 -2627 00 00 -1 -10

Table 33 Results of protein (1ERK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1ERK CaNa2EDTA -1751 -1751 00 00 -1 -10

Dimercaprol -1244 -1244 00 00 -1 -10

DMPS -1549 -1549 00 00 -1 -10

DMSA -1710 -1710 00 00 -1 -10

Ascorbic Acid -1710 -1710 00 00 -1 -10

Ammonium Dichromate -1797 -1797 00 00 -1 -10

Calcium Chromate -1354 -1354 00 00 -1 -10

Chromium Trioxide -1024 -1024 00 00 -1 -10

Lead Chromate -1286 -1286 00 00 -1 -10

NAC -1544 -1544 00 00 -1 -10

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Potassium Chromate -1240 -1240 00 00 -1 -10

Potassium Dichromate -1575 -1575 00 00 -1 -10

Sodium Chromate -1483 -1483 00 00 -1 -10

Sodium Dichromate -1837 -1837 00 00 -1 -10

Strontium Chromate -1259 -1259 00 00 -1 -10

Zinc Chromate -1064 -1064 00 00 -1 -10

Oxalic Acid -1125 -1125 00 00 -1 -10

Citric Acid -1666 -1666 00 00 -1 -10

Pentetic Acid -1644 -1644 00 00 -1 -10

Table 34 Results of protein (1cm8) and chromium compounds using HEX

SNo Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8

CaNa2EDTA -1406 -1406 00 00 -1 -10

Dimercaprol -1294 -1294 00 00 -1 -10

DMPS -1569 -1569 00 00 -1 -10

DMSA -1630 -1630 00 00 -1 -10

Ascorbic Acid -1751 -1751 00 00 -1 -10

Ammonium Dichromate -1721 -1721 00 00 -1 -10

Calcium Chromate -1193 -1193 00 00 -1 -10

Chromium Trioxide -833 -833 00 00 -1 -10

Lead Chromate -1121 -1121 00 00 -1 -10

NAC -1386 -1386 00 00 -1 -10

Potassium Chromate -1428 -1428 00 00 -1 -10

Potassium Dichromate -1713 -1713 00 00 -1 -10

Sodium Chromate -1543 -1543 00 00 -1 -10

Sodium Dichromate -1913 -1913 00 00 -1 -10

Strontium Chromate -1111 -1111 00 00 -1 -10

Zinc Chromate -905 -905 00 00 -1 -10

Oxalic Acid -1041 -1041 00 00 -1 -10

Citric Acid -1697 -1697 00 00 -1 -10

Pentetic Acid -2297 -2297 00 00 -1 -10

Table 35 Docking of protein (JNK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK Arsenic pentaoxide -1332 -1332 00 00 -1 -10

Trichloro arsenic -1227 -1227 00 00 -1 -10

Arsenite -970 -970 00 00 -1 -10

Dmps -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

CaNa2EDTA -1282 -1282 00 00 -1 -10

Dimercaprol -2627 -2627 00 00 -1 -10

Pentetic Acid -1714 -1714 00 00 -1 -10

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Table 36 Docking of protein (ERK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

ERK2 Arsenic pentaoxide -1394 -1394 00 00 -1 -10

Trichloro arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

Dmps -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

CaNa2EDTA -1703 -1703 00 00 -1 -10

Dimercaprol -1362 -1362 00 00 -1 -10

Pentetic Acid -2598 -2598 00 00 -1 -10

Table 37 Docking of protein (1cm8) with Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8 Arsenic Pentaoxide -1394 -1394 00 00 -1 -10

Trichloro Arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

DMPS -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

Dimercaprol -1703 -1703 00 00 -1 -10

Pentetic acid -1362 -1362 00 00 -1 -10

CaNa2EDTA -2598 -2598 00 00 -1 -10

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Potassium Dichromate -948656 -445751 -502905

Sodium Chromate -603918 -395351 -208567

Sodium Dichromate -912267 -838976 -07329

Strontium Chromate -553745 -248787 -304958

Zinc Chromate -55295 -245971 -306979

Oxalic Acid -828796 -297951 -530845

Citric Acid -134875 -200122 -277063

Pentetic Acid -129994 -649836 -445202

Table 23 Docking of protein (JNK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK Arsenic pentaoxide -4083 -846 -3237

Trichloro arsenic -189 -189 0

Arsenite -3465 -1147 -2318

DMPS -4184 -310 -1073

DMSA 424 914 -397

CaNa2EDTA -18999 -13775 -3932

Dimercaprol -3126 -2442 -684

Pentetic Acid -975 -622 -2624

Table 24 Docking of Protein (JNK+ Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK + Pentetic acid Arsenic pentaoxide -5003 -3303 -1701

CaNa2EDTA -12312 -7362 -60

Trichloro arsenic -2412 -2412 0

Arsenite -4063 -1422 -2642

DMPS 631 784 -153

DMSA -13 -179 -043

Dimercaprol -4442 -3046 -1396

Table 25 Docking of protein (JNK+ CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

JNK+CaNa2EDTA Arsenic pentaoxide -5112 -279 -2314

Trichloro arsenic -2408 -2408 0

Arsenite -3921 -229 -1631

DMPS -1804 -1804 0

DMSA -1354 -1225 -475

Dimercaprol -4643 -3379 -1264

Table 26 Docking of protein (ERK) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 Arsenic pentaoxide -5998 -3488 -251

Trichloro arsenic -2609 -2609 0

Arsenite -4329 -1685 -2644

DMPS -6553 -3354 -2999

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DMSA -1198 -1279 0

CaNa2EDTA -5816 -5816 0

Dimercaprol -4416 -2712 -1704

Pentetic Acid -12534 -7155 -3820

Table 27 Docking of protein (ERK + Pentetic acid ) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + Pentetic acid Arsenic pentaoxide -5989 -345 -2531

CaNa2EDTA -20351 -1837 -1981

Trichloro arsenic -2864 -2864 0

Arsenite -440 -994 -3426

DMPS -6088 -3479 -2608

DMSA -1743 -1735 -134

Dimercaprol -4454 -3011 -1443

Table 28 Docking ofprotein (ERK + CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + CaNa2EDTA Arsenic pentaoxide -5786 -318 -2606

Trichloro arsenic -264 -264 0

Arsenite -4553 -1167 -3386

DMPS -6176 -3895 -2281

DMSA -1928 -1646 -636

Dimercaprol -4377 -2791 -1586

Pentetic Acid -13629 -8383 -3688

Table 29 Docking of protein (p38) and Arsenic chelators using iGemdock

Receptor Ligands Total Energy VDW HBond

1cm8 Arsenic pentaoxide -5774 -185 -3925

Trichloro arsenic -1879 -1879 0

Arsenite -4382 -1405 -2978

DMPS -6079 -2818 -3661

DMSA -2831 408 -1625

CaNa2EDTA -21835 -1171 -7347

Dimercaprol -3663 -1915 -1749

Pentetic Acid -13588 -6108 -547

Table 30 Docking of Protein (p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + Pentetic acid

Arsenic pentaoxide -5639 -1743 -3896

CaNa2EDTA -645 -645 0

Trichloro arsenic -2543 -2543 0

Arsenite -4344 -1361 -2984

DMPS -3128 -1544 -1584

DMSA -1193 -734 -35

Dimercaprol -4211 -3286 -925

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Table 31 Docking of protein ( p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + CaNa2EDTA

Arsenic pentaoxide -5565 -266 -2905

Trichloro arsenic -2459 -2459 0

Arsenite -4202 -1053 -3149

DMPS -2831 -2653 -178

DMSA -3178 -3184 -067

Dimercaprol -4135 -3635 -5

Pentetic acid -13165 -672 -4432

Table 32 Results of protein (JNK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK CaNa2EDTA -1714 -1714 00 00 -1 -10

Dimercaprol -1282 -1282 00 00 -1 -10

DMPS -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

Ascorbic Acid -1642 -1642 00 00 -1 -10

Ammonium Dichromate -1574 -1574 00 00 -1 -10

Calcium Chromate -1363 -1363 00 00 -1 -10

Chromium Trioxide -920 -920 00 00 -1 -10

EDTA -2005 -2005 00 00 -1 -10

Lead Chromate -1171 -1171 00 00 -1 -10

NAC -1467 -1467 00 00 -1 -10

Potassium Chromate -1324 -1324 00 00 -1 -10

Potassium Dichromate -1473 -1473 00 00 -1 -10

Sodium Chromate -1545 -1545 00 00 -1 -10

Sodium Dichromate -1691 -1691 00 00 -1 -10

Strontium Chromate -1116 -1116 00 00 -1 -10

Zinc Chromate -995 -995 00 00 -1 -10

Oxalic Acid -1089 -1089 00 00 -1 -10

Citric Acid -1528 -1528 00 00 -1 -10

Pentetic Acid -2627 -2627 00 00 -1 -10

Table 33 Results of protein (1ERK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1ERK CaNa2EDTA -1751 -1751 00 00 -1 -10

Dimercaprol -1244 -1244 00 00 -1 -10

DMPS -1549 -1549 00 00 -1 -10

DMSA -1710 -1710 00 00 -1 -10

Ascorbic Acid -1710 -1710 00 00 -1 -10

Ammonium Dichromate -1797 -1797 00 00 -1 -10

Calcium Chromate -1354 -1354 00 00 -1 -10

Chromium Trioxide -1024 -1024 00 00 -1 -10

Lead Chromate -1286 -1286 00 00 -1 -10

NAC -1544 -1544 00 00 -1 -10

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Potassium Chromate -1240 -1240 00 00 -1 -10

Potassium Dichromate -1575 -1575 00 00 -1 -10

Sodium Chromate -1483 -1483 00 00 -1 -10

Sodium Dichromate -1837 -1837 00 00 -1 -10

Strontium Chromate -1259 -1259 00 00 -1 -10

Zinc Chromate -1064 -1064 00 00 -1 -10

Oxalic Acid -1125 -1125 00 00 -1 -10

Citric Acid -1666 -1666 00 00 -1 -10

Pentetic Acid -1644 -1644 00 00 -1 -10

Table 34 Results of protein (1cm8) and chromium compounds using HEX

SNo Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8

CaNa2EDTA -1406 -1406 00 00 -1 -10

Dimercaprol -1294 -1294 00 00 -1 -10

DMPS -1569 -1569 00 00 -1 -10

DMSA -1630 -1630 00 00 -1 -10

Ascorbic Acid -1751 -1751 00 00 -1 -10

Ammonium Dichromate -1721 -1721 00 00 -1 -10

Calcium Chromate -1193 -1193 00 00 -1 -10

Chromium Trioxide -833 -833 00 00 -1 -10

Lead Chromate -1121 -1121 00 00 -1 -10

NAC -1386 -1386 00 00 -1 -10

Potassium Chromate -1428 -1428 00 00 -1 -10

Potassium Dichromate -1713 -1713 00 00 -1 -10

Sodium Chromate -1543 -1543 00 00 -1 -10

Sodium Dichromate -1913 -1913 00 00 -1 -10

Strontium Chromate -1111 -1111 00 00 -1 -10

Zinc Chromate -905 -905 00 00 -1 -10

Oxalic Acid -1041 -1041 00 00 -1 -10

Citric Acid -1697 -1697 00 00 -1 -10

Pentetic Acid -2297 -2297 00 00 -1 -10

Table 35 Docking of protein (JNK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK Arsenic pentaoxide -1332 -1332 00 00 -1 -10

Trichloro arsenic -1227 -1227 00 00 -1 -10

Arsenite -970 -970 00 00 -1 -10

Dmps -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

CaNa2EDTA -1282 -1282 00 00 -1 -10

Dimercaprol -2627 -2627 00 00 -1 -10

Pentetic Acid -1714 -1714 00 00 -1 -10

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Table 36 Docking of protein (ERK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

ERK2 Arsenic pentaoxide -1394 -1394 00 00 -1 -10

Trichloro arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

Dmps -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

CaNa2EDTA -1703 -1703 00 00 -1 -10

Dimercaprol -1362 -1362 00 00 -1 -10

Pentetic Acid -2598 -2598 00 00 -1 -10

Table 37 Docking of protein (1cm8) with Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8 Arsenic Pentaoxide -1394 -1394 00 00 -1 -10

Trichloro Arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

DMPS -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

Dimercaprol -1703 -1703 00 00 -1 -10

Pentetic acid -1362 -1362 00 00 -1 -10

CaNa2EDTA -2598 -2598 00 00 -1 -10

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DMSA -1198 -1279 0

CaNa2EDTA -5816 -5816 0

Dimercaprol -4416 -2712 -1704

Pentetic Acid -12534 -7155 -3820

Table 27 Docking of protein (ERK + Pentetic acid ) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + Pentetic acid Arsenic pentaoxide -5989 -345 -2531

CaNa2EDTA -20351 -1837 -1981

Trichloro arsenic -2864 -2864 0

Arsenite -440 -994 -3426

DMPS -6088 -3479 -2608

DMSA -1743 -1735 -134

Dimercaprol -4454 -3011 -1443

Table 28 Docking ofprotein (ERK + CaNa2EDTA) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

ERK2 + CaNa2EDTA Arsenic pentaoxide -5786 -318 -2606

Trichloro arsenic -264 -264 0

Arsenite -4553 -1167 -3386

DMPS -6176 -3895 -2281

DMSA -1928 -1646 -636

Dimercaprol -4377 -2791 -1586

Pentetic Acid -13629 -8383 -3688

Table 29 Docking of protein (p38) and Arsenic chelators using iGemdock

Receptor Ligands Total Energy VDW HBond

1cm8 Arsenic pentaoxide -5774 -185 -3925

Trichloro arsenic -1879 -1879 0

Arsenite -4382 -1405 -2978

DMPS -6079 -2818 -3661

DMSA -2831 408 -1625

CaNa2EDTA -21835 -1171 -7347

Dimercaprol -3663 -1915 -1749

Pentetic Acid -13588 -6108 -547

Table 30 Docking of Protein (p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + Pentetic acid

Arsenic pentaoxide -5639 -1743 -3896

CaNa2EDTA -645 -645 0

Trichloro arsenic -2543 -2543 0

Arsenite -4344 -1361 -2984

DMPS -3128 -1544 -1584

DMSA -1193 -734 -35

Dimercaprol -4211 -3286 -925

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Table 31 Docking of protein ( p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + CaNa2EDTA

Arsenic pentaoxide -5565 -266 -2905

Trichloro arsenic -2459 -2459 0

Arsenite -4202 -1053 -3149

DMPS -2831 -2653 -178

DMSA -3178 -3184 -067

Dimercaprol -4135 -3635 -5

Pentetic acid -13165 -672 -4432

Table 32 Results of protein (JNK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK CaNa2EDTA -1714 -1714 00 00 -1 -10

Dimercaprol -1282 -1282 00 00 -1 -10

DMPS -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

Ascorbic Acid -1642 -1642 00 00 -1 -10

Ammonium Dichromate -1574 -1574 00 00 -1 -10

Calcium Chromate -1363 -1363 00 00 -1 -10

Chromium Trioxide -920 -920 00 00 -1 -10

EDTA -2005 -2005 00 00 -1 -10

Lead Chromate -1171 -1171 00 00 -1 -10

NAC -1467 -1467 00 00 -1 -10

Potassium Chromate -1324 -1324 00 00 -1 -10

Potassium Dichromate -1473 -1473 00 00 -1 -10

Sodium Chromate -1545 -1545 00 00 -1 -10

Sodium Dichromate -1691 -1691 00 00 -1 -10

Strontium Chromate -1116 -1116 00 00 -1 -10

Zinc Chromate -995 -995 00 00 -1 -10

Oxalic Acid -1089 -1089 00 00 -1 -10

Citric Acid -1528 -1528 00 00 -1 -10

Pentetic Acid -2627 -2627 00 00 -1 -10

Table 33 Results of protein (1ERK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1ERK CaNa2EDTA -1751 -1751 00 00 -1 -10

Dimercaprol -1244 -1244 00 00 -1 -10

DMPS -1549 -1549 00 00 -1 -10

DMSA -1710 -1710 00 00 -1 -10

Ascorbic Acid -1710 -1710 00 00 -1 -10

Ammonium Dichromate -1797 -1797 00 00 -1 -10

Calcium Chromate -1354 -1354 00 00 -1 -10

Chromium Trioxide -1024 -1024 00 00 -1 -10

Lead Chromate -1286 -1286 00 00 -1 -10

NAC -1544 -1544 00 00 -1 -10

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Potassium Chromate -1240 -1240 00 00 -1 -10

Potassium Dichromate -1575 -1575 00 00 -1 -10

Sodium Chromate -1483 -1483 00 00 -1 -10

Sodium Dichromate -1837 -1837 00 00 -1 -10

Strontium Chromate -1259 -1259 00 00 -1 -10

Zinc Chromate -1064 -1064 00 00 -1 -10

Oxalic Acid -1125 -1125 00 00 -1 -10

Citric Acid -1666 -1666 00 00 -1 -10

Pentetic Acid -1644 -1644 00 00 -1 -10

Table 34 Results of protein (1cm8) and chromium compounds using HEX

SNo Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8

CaNa2EDTA -1406 -1406 00 00 -1 -10

Dimercaprol -1294 -1294 00 00 -1 -10

DMPS -1569 -1569 00 00 -1 -10

DMSA -1630 -1630 00 00 -1 -10

Ascorbic Acid -1751 -1751 00 00 -1 -10

Ammonium Dichromate -1721 -1721 00 00 -1 -10

Calcium Chromate -1193 -1193 00 00 -1 -10

Chromium Trioxide -833 -833 00 00 -1 -10

Lead Chromate -1121 -1121 00 00 -1 -10

NAC -1386 -1386 00 00 -1 -10

Potassium Chromate -1428 -1428 00 00 -1 -10

Potassium Dichromate -1713 -1713 00 00 -1 -10

Sodium Chromate -1543 -1543 00 00 -1 -10

Sodium Dichromate -1913 -1913 00 00 -1 -10

Strontium Chromate -1111 -1111 00 00 -1 -10

Zinc Chromate -905 -905 00 00 -1 -10

Oxalic Acid -1041 -1041 00 00 -1 -10

Citric Acid -1697 -1697 00 00 -1 -10

Pentetic Acid -2297 -2297 00 00 -1 -10

Table 35 Docking of protein (JNK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK Arsenic pentaoxide -1332 -1332 00 00 -1 -10

Trichloro arsenic -1227 -1227 00 00 -1 -10

Arsenite -970 -970 00 00 -1 -10

Dmps -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

CaNa2EDTA -1282 -1282 00 00 -1 -10

Dimercaprol -2627 -2627 00 00 -1 -10

Pentetic Acid -1714 -1714 00 00 -1 -10

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Table 36 Docking of protein (ERK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

ERK2 Arsenic pentaoxide -1394 -1394 00 00 -1 -10

Trichloro arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

Dmps -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

CaNa2EDTA -1703 -1703 00 00 -1 -10

Dimercaprol -1362 -1362 00 00 -1 -10

Pentetic Acid -2598 -2598 00 00 -1 -10

Table 37 Docking of protein (1cm8) with Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8 Arsenic Pentaoxide -1394 -1394 00 00 -1 -10

Trichloro Arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

DMPS -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

Dimercaprol -1703 -1703 00 00 -1 -10

Pentetic acid -1362 -1362 00 00 -1 -10

CaNa2EDTA -2598 -2598 00 00 -1 -10

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Table 31 Docking of protein ( p38 + Pentetic acid) and Arsenic chelators using iGemdock

Receptor Ligand Total Energy VDW HBond

1cm8 + CaNa2EDTA

Arsenic pentaoxide -5565 -266 -2905

Trichloro arsenic -2459 -2459 0

Arsenite -4202 -1053 -3149

DMPS -2831 -2653 -178

DMSA -3178 -3184 -067

Dimercaprol -4135 -3635 -5

Pentetic acid -13165 -672 -4432

Table 32 Results of protein (JNK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK CaNa2EDTA -1714 -1714 00 00 -1 -10

Dimercaprol -1282 -1282 00 00 -1 -10

DMPS -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

Ascorbic Acid -1642 -1642 00 00 -1 -10

Ammonium Dichromate -1574 -1574 00 00 -1 -10

Calcium Chromate -1363 -1363 00 00 -1 -10

Chromium Trioxide -920 -920 00 00 -1 -10

EDTA -2005 -2005 00 00 -1 -10

Lead Chromate -1171 -1171 00 00 -1 -10

NAC -1467 -1467 00 00 -1 -10

Potassium Chromate -1324 -1324 00 00 -1 -10

Potassium Dichromate -1473 -1473 00 00 -1 -10

Sodium Chromate -1545 -1545 00 00 -1 -10

Sodium Dichromate -1691 -1691 00 00 -1 -10

Strontium Chromate -1116 -1116 00 00 -1 -10

Zinc Chromate -995 -995 00 00 -1 -10

Oxalic Acid -1089 -1089 00 00 -1 -10

Citric Acid -1528 -1528 00 00 -1 -10

Pentetic Acid -2627 -2627 00 00 -1 -10

Table 33 Results of protein (1ERK) and chromium compounds using HEX

Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1ERK CaNa2EDTA -1751 -1751 00 00 -1 -10

Dimercaprol -1244 -1244 00 00 -1 -10

DMPS -1549 -1549 00 00 -1 -10

DMSA -1710 -1710 00 00 -1 -10

Ascorbic Acid -1710 -1710 00 00 -1 -10

Ammonium Dichromate -1797 -1797 00 00 -1 -10

Calcium Chromate -1354 -1354 00 00 -1 -10

Chromium Trioxide -1024 -1024 00 00 -1 -10

Lead Chromate -1286 -1286 00 00 -1 -10

NAC -1544 -1544 00 00 -1 -10

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Potassium Chromate -1240 -1240 00 00 -1 -10

Potassium Dichromate -1575 -1575 00 00 -1 -10

Sodium Chromate -1483 -1483 00 00 -1 -10

Sodium Dichromate -1837 -1837 00 00 -1 -10

Strontium Chromate -1259 -1259 00 00 -1 -10

Zinc Chromate -1064 -1064 00 00 -1 -10

Oxalic Acid -1125 -1125 00 00 -1 -10

Citric Acid -1666 -1666 00 00 -1 -10

Pentetic Acid -1644 -1644 00 00 -1 -10

Table 34 Results of protein (1cm8) and chromium compounds using HEX

SNo Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8

CaNa2EDTA -1406 -1406 00 00 -1 -10

Dimercaprol -1294 -1294 00 00 -1 -10

DMPS -1569 -1569 00 00 -1 -10

DMSA -1630 -1630 00 00 -1 -10

Ascorbic Acid -1751 -1751 00 00 -1 -10

Ammonium Dichromate -1721 -1721 00 00 -1 -10

Calcium Chromate -1193 -1193 00 00 -1 -10

Chromium Trioxide -833 -833 00 00 -1 -10

Lead Chromate -1121 -1121 00 00 -1 -10

NAC -1386 -1386 00 00 -1 -10

Potassium Chromate -1428 -1428 00 00 -1 -10

Potassium Dichromate -1713 -1713 00 00 -1 -10

Sodium Chromate -1543 -1543 00 00 -1 -10

Sodium Dichromate -1913 -1913 00 00 -1 -10

Strontium Chromate -1111 -1111 00 00 -1 -10

Zinc Chromate -905 -905 00 00 -1 -10

Oxalic Acid -1041 -1041 00 00 -1 -10

Citric Acid -1697 -1697 00 00 -1 -10

Pentetic Acid -2297 -2297 00 00 -1 -10

Table 35 Docking of protein (JNK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK Arsenic pentaoxide -1332 -1332 00 00 -1 -10

Trichloro arsenic -1227 -1227 00 00 -1 -10

Arsenite -970 -970 00 00 -1 -10

Dmps -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

CaNa2EDTA -1282 -1282 00 00 -1 -10

Dimercaprol -2627 -2627 00 00 -1 -10

Pentetic Acid -1714 -1714 00 00 -1 -10

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Table 36 Docking of protein (ERK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

ERK2 Arsenic pentaoxide -1394 -1394 00 00 -1 -10

Trichloro arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

Dmps -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

CaNa2EDTA -1703 -1703 00 00 -1 -10

Dimercaprol -1362 -1362 00 00 -1 -10

Pentetic Acid -2598 -2598 00 00 -1 -10

Table 37 Docking of protein (1cm8) with Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8 Arsenic Pentaoxide -1394 -1394 00 00 -1 -10

Trichloro Arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

DMPS -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

Dimercaprol -1703 -1703 00 00 -1 -10

Pentetic acid -1362 -1362 00 00 -1 -10

CaNa2EDTA -2598 -2598 00 00 -1 -10

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Potassium Chromate -1240 -1240 00 00 -1 -10

Potassium Dichromate -1575 -1575 00 00 -1 -10

Sodium Chromate -1483 -1483 00 00 -1 -10

Sodium Dichromate -1837 -1837 00 00 -1 -10

Strontium Chromate -1259 -1259 00 00 -1 -10

Zinc Chromate -1064 -1064 00 00 -1 -10

Oxalic Acid -1125 -1125 00 00 -1 -10

Citric Acid -1666 -1666 00 00 -1 -10

Pentetic Acid -1644 -1644 00 00 -1 -10

Table 34 Results of protein (1cm8) and chromium compounds using HEX

SNo Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8

CaNa2EDTA -1406 -1406 00 00 -1 -10

Dimercaprol -1294 -1294 00 00 -1 -10

DMPS -1569 -1569 00 00 -1 -10

DMSA -1630 -1630 00 00 -1 -10

Ascorbic Acid -1751 -1751 00 00 -1 -10

Ammonium Dichromate -1721 -1721 00 00 -1 -10

Calcium Chromate -1193 -1193 00 00 -1 -10

Chromium Trioxide -833 -833 00 00 -1 -10

Lead Chromate -1121 -1121 00 00 -1 -10

NAC -1386 -1386 00 00 -1 -10

Potassium Chromate -1428 -1428 00 00 -1 -10

Potassium Dichromate -1713 -1713 00 00 -1 -10

Sodium Chromate -1543 -1543 00 00 -1 -10

Sodium Dichromate -1913 -1913 00 00 -1 -10

Strontium Chromate -1111 -1111 00 00 -1 -10

Zinc Chromate -905 -905 00 00 -1 -10

Oxalic Acid -1041 -1041 00 00 -1 -10

Citric Acid -1697 -1697 00 00 -1 -10

Pentetic Acid -2297 -2297 00 00 -1 -10

Table 35 Docking of protein (JNK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

JNK Arsenic pentaoxide -1332 -1332 00 00 -1 -10

Trichloro arsenic -1227 -1227 00 00 -1 -10

Arsenite -970 -970 00 00 -1 -10

Dmps -1521 -1521 00 00 -1 -10

DMSA -1438 -1438 00 00 -1 -10

CaNa2EDTA -1282 -1282 00 00 -1 -10

Dimercaprol -2627 -2627 00 00 -1 -10

Pentetic Acid -1714 -1714 00 00 -1 -10

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Table 36 Docking of protein (ERK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

ERK2 Arsenic pentaoxide -1394 -1394 00 00 -1 -10

Trichloro arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

Dmps -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

CaNa2EDTA -1703 -1703 00 00 -1 -10

Dimercaprol -1362 -1362 00 00 -1 -10

Pentetic Acid -2598 -2598 00 00 -1 -10

Table 37 Docking of protein (1cm8) with Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8 Arsenic Pentaoxide -1394 -1394 00 00 -1 -10

Trichloro Arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

DMPS -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

Dimercaprol -1703 -1703 00 00 -1 -10

Pentetic acid -1362 -1362 00 00 -1 -10

CaNa2EDTA -2598 -2598 00 00 -1 -10

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Table 36 Docking of protein (ERK) and Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

ERK2 Arsenic pentaoxide -1394 -1394 00 00 -1 -10

Trichloro arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

Dmps -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

CaNa2EDTA -1703 -1703 00 00 -1 -10

Dimercaprol -1362 -1362 00 00 -1 -10

Pentetic Acid -2598 -2598 00 00 -1 -10

Table 37 Docking of protein (1cm8) with Arsenic chelators and compounds using HEX

S No Receptor Ligands Etotal Eshape Eforce Eair BMP RMS

1cm8 Arsenic Pentaoxide -1394 -1394 00 00 -1 -10

Trichloro Arsenic -1352 -1352 00 00 -1 -10

Arsenite -1124 -1124 00 00 -1 -10

DMPS -1583 -1583 00 00 -1 -10

DMSA -1383 -1383 00 00 -1 -10

Dimercaprol -1703 -1703 00 00 -1 -10

Pentetic acid -1362 -1362 00 00 -1 -10

CaNa2EDTA -2598 -2598 00 00 -1 -10