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

## TL;DR

This study explores how lemongrass and cedarwood essential oils could be used as eco-friendly pest control for leaf cutworms, using computational methods to test their effectiveness.

## Contribution

The study introduces a computational evaluation of lemongrass and cedarwood compounds as potential bioinsecticides against Spodoptera litura.

## Key findings

- Several compounds from lemongrass and cedarwood showed strong inhibitory potential against key S. litura proteins.
- Synergistic effects of combining compounds improved binding stability and multi-target inhibition.
- The compounds outperformed chlorpyrifos in terms of binding stability and interaction energy.

## 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.