MOLECULAR DOCKING ANALYSIS OF SELECTED ESSENTIAL OIL CONSTITUENTS WITH CYTOCHROME P450 OF PLUTELLA XYLOSTELLA

Abstract

Plutella xylostella (L.) is a major pest of cruciferous crops and has developed resistance to several conventional insecticides, partly due to enhanced detoxification mechanisms involving mixed-function oxidases (MFOs), particularly cytochrome P450 enzymes. Essential oil (EO) constituent compounds are promising botanical insecticidal agents; however, their interactions with detoxification enzymes remains limited. The present study investigated the potential interactions of selected EO constituent compounds with cytochrome P450 of P. xylostella using an in silico molecular docking approach. The cytochrome P450 protein sequence (NCBI accession no. XP_082886576.1) was modelled using SWISS-MODEL and validated through Ramachandran plot analysis. The validated protein model was used for molecular docking with selected EO constituents using PyRx with AutoDock Vina, and ligand–protein interactions were subsequently analysed using BIOVIA Discovery Studio Visualizer. All tested compounds showed favourable binding with cytochrome P450, with binding affinities ranging from −5.2 to −6.2 kcal mol⁻¹. Among the tested compounds, citral exhibited the strongest predicted binding affinity (−6.2 kcal mol⁻¹), followed by eugenol (−5.9 kcal mol⁻¹), while D-limonene showed the weakest binding (−5.2 kcal mol⁻¹).