In Silico Screening of Medicinal Plant-Derived Compounds Against Spodoptera litura

Title

In Silico Screening of Medicinal Plant-Derived Compounds Against Spodoptera litura

Creator

Yingying, Jiang; Paari, Kuppusamy Alagesan

Description

Spodoptera litura (Lepidoptera: Noctuidae) is a major agricultural pest in the Asia-Pacific region, causing significant crop damage. Current pest control strategies heav-ily rely on chemical pesticides, leading to environmental concerns and rapid resistance development. Molecular docking and molecular dynamics studies were used to investigate bio-compounds from three medicinal plants-Vitex negundo, Artemisia nilagirica, and Portulaca oleraceaas potential eco-friendly pest management al-ternatives. Gas chromatography-mass spectrometry (GC-MS) analysis identified 28 phytochemicals, of which 14 conformed to Lipinskis Rule of Five, which were selected as ligands. Molecular docking simulations were conducted to evaluate ligand interactions with four key target proteins in Spodoptera litura: acetylcholinesterase (AChE), carboxylesterase (CES), ecdysone receptor (EcR) and juvenile hormone (JH). Among the tested compounds, oxalic acid, 6-ethyloct-3-yl hexyl ester, and (11Z)-13-methyl-11-tetradecenyl acetate exhibited the highest binding affinities (-8.4 to-6.5 kcal/mol), suggesting their potential as inhibitory agents. Normal mode analysis (NMA) revealed low eigenvalues of the complexes, ranging from 9.6992260-5 to 3.0715890-4, indicating flexibility and requiring minimal energy for conformational changes. Deformability was highest in hinge regions, while var-iance analysis confirmed inverse proportionality across the complexes. The B-factor graph highlighted stable mobility and the root mean square (RMS) of the 3D con-former structures. Elastic network graphs displayed residue interactions as dots, with darker grey areas signifying greater stiffness. ADME/T analysis showed that these compounds possess favorable pharmacokinetic properties, including efficient ab-sorption and metabolism, while exhibiting no significant risks of mutagenicity or cardiotoxicity. These findings further support the suitability of Oxalic acid, 6-ethyloct-3-yl hexyl ester, and (11Z)-13-Methyl-11-tetradecenyl acetate as promising candidates for advancing sustainable and eco-friendly pest management approaches. Furthermore, the potential of identified plant-derived compounds as novel biopesti-cides contributes to sustainable and environmentally responsible pest management strategies. 2025, Brawijaya University. All rights reserved.

Source

Journal of Tropical Life Science;Volume;15;Issue;1;pp.209-222

Date

01-01-2025

Publisher

Brawijaya University

Subject

Medicinal plant; Molecular docking; Molecular dynamics simulation; Spodoptera litura

Coverage

Yingying J., Department of Life Sciences, Christ University, Bangalore, 560029, India; Paari K.A., Department of Life Sciences, Christ University, Bangalore, 560029, India

Rights

Restricted Access; Hardcopy may be available in the library

Relation

ISSN: 20875517;

Format

online

Language

English

Type

Article

Identifier

https://doi.org/10.11594/jtls.15.01.20

https://www.scopus.com/pages/publications/105009225053?origin=resultslist