Computational Studies of Selected Insecticides Used to Control Fall Army Worm as Potential Risk Factors for Environmental Poisoning and Breast Cancer

Abstract

Some of agro-insecticides used by farmers have been alleged to be a major contributory factor to some health and environmental hazards. This study provides a critical insight on in silico preliminary assessment of commonly used insecticides in Nigeria, specifically linking agrochemical use to human health risks like breast cancer and neurotoxicity. Selected insecticides were chosen from documented reports and information from interviewed farmers. The formula, identity number and active ingredients of the selected insecticides were obtained using Google and PubChem software. The inhibition of the compounds against estrogen receptor alpha (ERα) and acethylcholinesetrease (AChE) was studied using in silico methods. The docking results showed that fenvalerat (-10.4), lufenuron (-10.9 kcal/mol) and Lambda-cyhalothrin (-10.3 kcal/mol) showed comparable affinity and potency with the enzyme co-crystalize ligand (-12.1 kcal/mol) on ERα while Lambda-cyhalothrin (-11.4 kcal/mol), Fenvalerate (-11.3 kcal/mol) and Flubendiamide D (-11.0 kcal/mol) have higher binding scores than the co-crystalize ligand (-10.3 kcal/mol) on AChE. The stability and reactivity properties of these compounds on density functional theory (DFT) prove them potential risk factors for environmental poisoning and breast cancer. This study bridges a gap between agricultural necessity; controlling the Fall Armyworm and public health safety by identifying specific compounds in the selected insecticides that may pose high risks due to their binding affinity with human receptors. Further studies on in-vitro and in-vivo investigations of these compounds are required to support these research claims.