Abstract

Terminalia bellirica, a traditional medicinal plant, has been studied for its possible anti-breast cancer activity via an integrated in silico and in vitro approach. Phytochemical profiling via liquid chromatography-mass spectrometry yielded a total of 13 bioactive compound candidates, 7 of which presented favorable drug-likeness scores. In silico toxicological and absorption, distribution, metabolism, and excretion (ADME) profiling further strengthened the therapeutic potential and safety of these compounds. Network pharmacology offered insight into several key targets associated with breast cancer, such as ERBB2, Akt1, MAPK1, EGFR, VEGFA, and ESR1, whereas enriched signaling pathways included the PI3K-Akt, MAPK, and HIF-1 pathways. Molecular docking and dynamics simulations have revealed strong and stable binding interactions between 6-Prenylnaringenin and its respective target, the kinase domain of human HER2 (erbB2). Hydroalcoholic extracts from T. bellirica seeds were also shown in vitro to have cytotoxic effects on MDA-MB-231 breast cancer cells, with a half maximal inhibitory concentration value of 57.83 μg/mL determined via 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay. These findings suggest the promising anti-breast cancer potential of T. bellirica and its phyto-compounds and offer a basis for further pre-clinical and clinical investigations.

Key words: Terminalia bellirica; Anti-breast cancer; LC‒MS; Network pharmacology; Molecular docking; Molecular simulations; MTT assay