A computational study on effect of Cymbopogon citratu and Juniperus virginiana against Spodoptera litura

Abstract

Abstract Spodoptera litura, commonly known as the leaf cutworm, is a destructive agricultural pest that poses significant threats to crop yields. In light of the growing resistance to conventional chemical insecticides, this study investigates the potential of lemongrass (Cymbopogon citratus) and cedarwood (Juniperus virginiana) essential oils as sustainable, eco-friendly alternatives for controlling S. litura. Using in-silico techniques, including homology modeling, protein structure validation, and protein-ligand docking, the binding affinities of lemongrass and cedarwood bioactive compounds against critical proteins in S. litura, such as cytochrome c oxidase, alpha-glucosidase, octopamine receptors, and chemosensory protein has been evaluated. The results showed that the compounds: chamazulene, robustoflavone, cynaroside, hinkoflavone, spathulenol, robustaflavone, and amentoflavone exhibited strong inhibitory potential, with superior binding stability and interaction energies compared to the chemical insecticide chlorpyrifos. Additionally, synergistic effects were observed when combining compounds from lemongrass and cedarwood, which improved binding stability and enhanced multi-target inhibition. This study highlights the promise of these natural compounds as viable, environmentally friendly pest control agents and provides a foundation for developing plant-based bioinsecticides to manage S. litura. Future experimental research is needed to validate these findings in field applications and assess their broader ecological impacts.