Evaluation Of Pesticides Practices and In Silico Toxicity Profilling Of Pesticides Used In Tsafe Zamfara State, Nigeria

Abstract

some of the major difficulties such as time and cost in evaluating pesticides through traditional techniques (in vitro and In vivo). This study aims to identify the type of pesticides being used and to access attitudes towards pesticide use and safe handling and analyze using computational methods the toxicity and pharmacokinetic properties of commonly used pesticides in Tsafe. Data was gathered through interview of 206 respondents. Chemical library of chemicals from Tsafe was created and then screened using for ADMET, drug likeness and toxicity prediction was done using  insilico methods (SwissADME). Using PyRx and PyMol, molecular docking was performed on the predicted target proteins acetylcholinesterase and MAP kinase for two of the pesticides in Tsafe. The results indicated that the pesticides used in Tsafe were chlorpyrifos, cypermethrin, deltamethrin, dichlorvos, paraquat, and glyphosate. According to the prediction analysis's results, all selected pesticides exhibited good human intestinal absorption. Dichlorvos and paraquat were able to cross the blood-brain barrier, and all of the pesticides were found to be highly toxic. The docking studies indicate that chlorpyrifos has a lower binding energy to acetylcholinesterase compared to donepezil, a strong cholinesterase inhibitor drug. Cypermethrin exhibits a higher binding energy for MAP kinase compared to methotrexate, a well-established anticancer agent. Six highly toxic pesticides were identified, with some capable of crossing the blood-brain barrier. Docking analysis showed strong protein interactions, indicating potential health risks.