Application of Molecular Docking, Homology Modeling, and Chemometric Approaches to Neonicotinoid Toxicity against Aphis craccivora.

Neonicotinoids are known as effective pesticides against various insect species. They can harm useful insects including honeybees, with a relatively low threat to nontarget organisms and the environment. This paper presents combined methods to explore the insecticidal activity of neonicotinoids with diverse scaffolds, active against Aphis craccivora. Pharmacophore, molecular docking into the active site of nicotinic acetylcholine receptor homology model, and linear and non-linear regression approaches were used to find new insecticide candidates. The potential toxic effects against honeybees were evaluated using the molecular docking in the active site of the new Aphis mellifera homology model. Four new untested compounds were assigned as insecticide candidates, active against Aphis craccivora with less potential toxic effects for honeybees. This approach may be an effective strategy to design environmentally friendly insecticides against the cowpea aphid.