Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Faculty Publications Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Creator An entity primarily responsible for making the resource Yingying, Jiang; Paari, Kuppusamy Alagesan Title A name given to the resource In Silico Screening of Medicinal Plant-Derived Compounds Against Spodoptera litura Date A point or period of time associated with an event in the lifecycle of the resource 01-01-2025 Source A related resource from which the described resource is derived Journal of Tropical Life Science;Volume;15;Issue;1;pp.209-222 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.11594/jtls.15.01.20" target="_blank" rel="noreferrer noopener">https://doi.org/10.11594/jtls.15.01.20</a> <br /><br /><a href="https://www.scopus.com/pages/publications/105009225053?origin=resultslist" target="_blank" rel="noreferrer noopener">https://www.scopus.com/pages/publications/105009225053?origin=resultslist</a> Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Yingying J., Department of Life Sciences, Christ University, Bangalore, 560029, India; Paari K.A., Department of Life Sciences, Christ University, Bangalore, 560029, India Description An account of the resource 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. Subject The topic of the resource Medicinal plant; Molecular docking; Molecular dynamics simulation; Spodoptera litura Publisher An entity responsible for making the resource available Brawijaya University Relation A related resource ISSN: 20875517; Language A language of the resource English Type The nature or genre of the resource Article Rights Information about rights held in and over the resource Restricted Access; Hardcopy may be available in the library Format The file format, physical medium, or dimensions of the resource online