Structure-based in-silico analysis of phytocompounds from Cleistanthus collinus for the development of effective insecticide against Tribolium castaneum

Effective pest control requires the use of chemicals that are highly specific, safe, and eco-friendly. The richness of phytochemicals in the Cleistanthus collinus , a medicinal plant, indicates its plausibility role in controlling insects. This study aimed to identify potential insecticidal compounds from the leaves of Cleistanthus collinus against four different types of insect receptors of Tribolium castaneum through structure-based virtual screening. Homology modeling was used to generate 3D structures for each receptor, and the compound with the highest binding affinity was identified using Discovery Biovia Studio-2021. The screened phytocompound's insecticidal likeness was further assessed using the Tice rule that exhibit any deviations. Cedrene was found to be the best ligand for the acetylcholinesterase receptor, cytochrome p450 receptor, and GABA receptor, while cedrene and 1,2,3-benzenetriol were found to be the best ligands for the endoglucanase gene receptor. Molecular docking analysis revealed that the selected compounds interacted with the active sites of their respective receptors and, the linear relationship of inhibition constants with binding energy corroborates the insecticidal potential of phytocompounds. This study suggests that phytochemicals from C. collinus have the potential to act as insecticides by interacting with multiple receptors, offering insights for the development of novel and eco-friendly insecticides for pest control.