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

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

  • Nat Prod Res. 2025 Jan 11:1-8. doi: 10.1080/14786419.2025.2451218.
Yemi A Adekunle 1 2 3 4,  Babatunde B Samuel 1,  Chinemenma M Ezeude 4,  Lutfun Nahar 5,  Amos A Fatokun 2,  Satyajit D Sarker 2
Affiliations

Affiliations

  • 1 Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Ibadan, Ibadan, Oyo State, Nigeria.
  • 2 Centre for Natural Products Discovery, School of Pharmacy and Biomolecular Sciences, Faculty of Science, Liverpool John Moores University, Liverpool, UK.
  • 3 Department of Pharmaceutical and Medicinal Chemistry, College of Pharmacy, Afe Babalola University, Ado-Ekiti, Ekiti State, Nigeria.
  • 4 Department of Pharmaceutical Chemistry, Dora Akunyili College of Pharmacy, Igbinedion University, Benin City, Edo State, Nigeria.
  • 5 Laboratory of Growth Regulators, Palacký University and Institute of Experimental Botany, The Czech Academy of Sciences, Olomouc, Czech Republic.
PMID: 39798146 DOI: 10.1080/14786419.2025.2451218
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.

Keywords

3,4,3’-tri-O-methylflavellagic acid; Anogeissus leiocarpus; cancer; molecular docking.

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