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

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-<i>O</i>-methylflavellagic acid (MFA) was isolated from the methanol root extract of <i>Anogeissus leiocarpus</i>. 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 <i>via</i> 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 <i>αβ</i>-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.