In-silico analysis of the mechanism of action ofNerium oleanderbioactive compounds againstHelicoverpa armigera

Title

In-silico analysis of the mechanism of action ofNerium oleanderbioactive compounds againstHelicoverpa armigera

Creator

Sunil, Karthika; Thomas, Tinu

Description

Helicoverpa armigera is one of the most destructive agricultural pests worldwide, noted for its wide host range, high fecundity, and rapid development of resistance to synthetic insecticides. To address this threat, sustainable botanical alternatives are urgently needed. In this study, Nerium oleander, a toxic ornamental plant rich in secondary metabolites, was evaluated as a potential botanical insecticide through in silico assays. Methanolic extracts were subjected to phytochemical screening, confirming the presence of alkaloids, saponins, cardiac glycosides, coumarins, and terpenoids. Gas Chromatography-Mass Spectrometry (GC-MS) profiling identified 20 major compounds, including terpenoids, fatty acids, sterols, and phenolics, with 2-methoxy-4-vinylphenol (2.7 %), neophytadiene (1.7 %), and phytol (0.9 %) among the key constituents. Cytochrome P450, a central detoxification enzyme in insects, was chosen as the molecular target. Docking analysis revealed strong binding affinities, with phytol (?6.92 kcal/mol, Ki 8.12 ?M), neophytadiene (?6.43 kcal/mol, Ki 14.57 ?M), and 2-methoxy-4-vinylphenol (?5.87 kcal/mol, Ki 45.13 ?M) demonstrating significant inhibitory potential. These findings indicate that N. oleander metabolites may disrupt detoxification pathways in H. armigera, providing a mechanistic basis for their insecticidal action and supporting the plant's promise as a candidate for integrated pest management. 2025 The Authors. Publishing services by Elsevier B.V. on behalf of KeAi Communications Co. LtdThis is an open access article under the CC BY license. http://creativecommons.org/licenses/by/4.0/

Source

Advanced Agrochem;Volume;4;Issue;4;pp.336-341

Date

01-01-2025

Publisher

KeAi Communications Co.

Subject

Bollworm; Botanical insecticide; Cotton; Metabolite profiling; Molecular docking

Coverage

Sunil K., Department of Life Sciences, Christ University, Bangalore, India; Thomas T., Department of Life Sciences, Christ University, Bangalore, India, Centre for Landscapes, Wildlife and Marine Ecology (CLIME), Department of Life Sciences, Christ University, Bangalore, India

Rights

All Open Access; Gold Open Access; Green Open Access

Relation

ISSN: 27732371;

Format

online

Language

English

Type

Article

Identifier

https://doi.org/10.1016/j.aac.2025.09.001

https://www.scopus.com/pages/publications/105017600890?origin=resultslist