Homology Modelling and Molecular Docking Study of Organophosphates and Pyrethroids in Terms of Potential Toxicity

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.