HOMOLOGY MODELLING AND MOLECULAR DOCKING STUDY OF ORGANOPHOSPHATES AND PYRETHROIDS IN TERMS OF POTENTIAL TOXICITY


Ravi S. Pandey, Rishikesh K. Tiwari, Shikha Singh, Somenath Ghosh, Sunil K. Rai, Priya Shree

Abstract


Objective: Though the adverse effects of pesticides used in agriculture may not immediately be visible in the human population however its long term exposure may cause detrimental effects by biomagnifications and bioaccumulation. Nowadays bioinformatics serves as an in silico tool not only for homology alignment but also for prediction of quaternary structures of biochemicals. The present study was aimed to compare the potential toxicities of triazophos and chlorpyrifos (organophosphates; OPs) and cypermethrin and deltamethrin (pyrethroids) and their interactions with cytochrome P450 functioning.

Methods: The authors performed the BLAST for homology alignment for cytochrome P450 of human and Zebra fish and further proceeded for docking analysis of all the pesticides with cytochrome P450.

Results: It was noted that 99% of query cover with 32% of homology in the sequences of cytochrome P450 between human and Zebra fish. Upon docking, the pesticide deltamethrin showed the highest interaction with cytochrome P450 with highest binding energy and least dissociation constant for Deltamethrin which was found to be 8.233 [kcal/mol] and 922849.687 [pM].

Conclusion: Our preliminary results thus encompass/indicate that the deltamethrin is not only having detrimental effect on enzyme kinetics in general but also such similar effects be apprehended for human also.


Keywords


Cytochrome P450, Homology modelling, Molecular docking, Organophosphate, Pyrethroids

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About this article

Title

HOMOLOGY MODELLING AND MOLECULAR DOCKING STUDY OF ORGANOPHOSPHATES AND PYRETHROIDS IN TERMS OF POTENTIAL TOXICITY

Keywords

Cytochrome P450, Homology modelling, Molecular docking, Organophosphate, Pyrethroids

DOI

10.22159/ijpps.2017v9i9.20285

Date

12-07-2017

Additional Links

Manuscript Submission

Journal

International Journal of Pharmacy and Pharmaceutical Sciences
Vol 9, Issue 9, 2017 Page: 9-11

Online ISSN

0975-1491

Statistics

229 Views | 38 Downloads

Authors & Affiliations

Ravi S. Pandey
Biochemistry Laboratory, Department of Zoology, University of Allahabad, Allahabad-211002, India
India

Rishikesh K. Tiwari
Biochemistry Laboratory, Department of Zoology, University of Allahabad, Allahabad-211002, India
India

Shikha Singh
Biochemistry Laboratory, Department of Zoology, University of Allahabad, Allahabad-211002, India
India

Somenath Ghosh
Biochemistry Laboratory, Department of Zoology, University of Allahabad, Allahabad-211002, India
India

Sunil K. Rai
Department of Anatomy, Institute of Medical Sciences, Banaras Hindu University, Varanasi-221005, India
India

Priya Shree
Department of Medicinal Chemistry, Institute of Medical Sciences, Banaras Hindu University, Varanasi-221005
India


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