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

Authors: S. Nathiya; M. Durga; T. Devasena

Addresses: Centre of Excellence in Patterned Multiferroics and Nanotechnology, Bharath University, Selaiyur, Chennai – 600 073, India ' Department of Biochemistry, Dr. MGR Janaki Arts and Science College for Women, Annamalai Puram, Chennai – 600 028, India ' Centre for Nanoscience and Technology, AC Tech Campus, Anna University, Chennai – 600 025, India

Abstract: 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.

Keywords: monocrotophos; RPR series; acetylcholinesterase; oxyhaemoglobin; IgE receptor; toxicology.

DOI: 10.1504/IJCBDD.2019.10022512

International Journal of Computational Biology and Drug Design, 2019 Vol.12 No.3, pp.268 - 280

Accepted: 20 May 2018
Published online: 23 Jul 2019 *

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