Computational prediction of binding of monocrotophos and its analogues on human acetylcholinesterase, oxyhaemoglobin and IgE antibody

In this study, a computational approach has been employed to study the interactions of human acetylcholinesterase (AChE), human oxyhaemoglobin and human high-affinity IgE receptor with an organophosphate pesticide, and the comparative binding affinity, interacting residues of protein, H-bond distance and fitness score have been evaluated using GOLD software. Monocrotophos and its analogues bind to AChE with the highest fitness score. The analogue RPR-II binds to the receptor with a highest fitness score: 42.17 when compared with RPR-V (fitness score: 40.62) and monocrotophos (fitness score: 35.25). Monocrotophos, RPR-II and RPR-V interact with oxyhaemoglobin with a fitness score of about 17.68, 20.16 and 24.62, respectively. Monocrotophos, RPR-II and RPR-V interact with human high-affinity IgE receptor with a fitness score of about 18.29, 19.05 and 22.57, respectively. The above-mentioned results indicate that RPR series are highly toxic than monocrotophos, hence there is a need for complete evaluation of the toxicological effect of new pesticides.