Insilico Toxicological Assessment and Molecular Docking Investigations of Pesticides Employed used in Sokoto State, Nigeria

Abstract

Many pesticides are associated with severe health implications, and end users are at risk. In silico studies make it easier to quickly perform toxicity for chemicals. The present work was aimed at conducting a survey in Sokoto, Sokoto State Nigeria, to determine the types of pesticides used, and attitudes towards their safe handling. 242 respondents from Sokoto, Sokoto State, were interviewed to collect the information using an indept field survey. Chemical library of pesticides in the study area were developed and the pesticides from the survey were investigated in-silico for absorption, distribution, metabolism, excretion and toxicity (ADMET), drug likeness and toxicity prediction using SwissADME webserver, the target proteins were also predicted using Swiss Target prediction. Molecular docking of the pesticide against their predicted target proteins was done using PyRx and PyMol. Acetylcholinesterase and MAP kinase was selected as target protein for dichlorvos and cypermethrin. The results obtained showed that atrazine, bifenthrin, cypermethrin, dichlorvos, glyphosate, lindane, paraquat and pendimethaline were the pesticides used in Sokoto, Sokoto State. The docking studies show that dichlorvos have lower binding affinity to acetylcholinesterase compared to galantamine a known potent (Alzheimer’s disease) cholinesterase inhibitor drug. The study revealed that all the selected pesticides have good oral bioavailability as they did not violate the Lipinski Rule of five. In conclusion, all the pesticides used in Sokoto were classified as highly toxic to human health.