Isolation, cytotoxicity evaluation, and molecular docking of 3,4,3’-tri-O-methylflavellagic acid from Anogeissus leiocarpus (DC.) Guill. & Perr. root

Adekunle, Y, Samuel, BB, Ezeude, CM, Nahar, L, Fatokun, AA and Sarker, S ORCID: 0000-0003-4038-0514 (2025) Isolation, cytotoxicity evaluation, and molecular docking of 3,4,3’-tri-O-methylflavellagic acid from Anogeissus leiocarpus (DC.) Guill. & Perr. root. Natural Product Research. ISSN 1478-6419

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Abstract

Cancer kills about 10 million people every year. Medicinal plants remain a major source in the global search for anticancer drugs. In this study, 3,4,3’-tri-O-methylflavellagic acid (MFA) was isolated from the methanol root extract of Anogeissus leiocarpus. The structure was determined by 1D- and 2D-NMR data. The cytotoxic effects of MFA were evaluated against human breast (MCF-7), colorectal (Caco-2), and cervical (HeLa) cancer cell lines using the 3-[4,5-dimethylthiazole-2-yl] 3,5-diphenyltetrazolium bromide assay. A multi-protein target screening via molecular docking was conducted against ten cancer-related proteins, and ADMET properties were evaluated. MFA exhibited the most potent activity against Caco-2 (IC50: 46.75±13.00 µM). Molecular docking analysis showed that MFA had a strong binding affinity for the colchicine-binding site of αβ-tubulin and polo-like kinase-1 (binding energies: –8.5 and –8.4 kcal/mol, respectively). MFA also satisfied the Lipinski’s Rule of Five. MFA could, therefore, potentially serve as a scaffold for developing new anticancer molecules.

Item Type:	Article
Uncontrolled Keywords:	Medicinal & Biomolecular Chemistry
Subjects:	R Medicine > RC Internal medicine > RC0254 Neoplasms. Tumors. Oncology (including Cancer) R Medicine > RS Pharmacy and materia medica R Medicine > RV Botanic, Thomsonian, and eclectic medicine
Divisions:	Pharmacy and Biomolecular Sciences
Publisher:	Taylor and Francis Group
Date of acceptance:	6 January 2025
Date of first compliant Open Access:	20 January 2025
Date Deposited:	06 Jan 2025 16:43
Last Modified:	03 Jul 2025 16:45
DOI or ID number:	10.1080/14786419.2025.2451218
URI:	https://researchonline.ljmu.ac.uk/id/eprint/25188

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