Deciphering the anti-cancer potential of (Burm.f.) Nees (Acanthaceae) against breast Cancer: insights from network pharmacology and in-vitro studies.

[UNLABELLED] The present study elucidates the anticancer potential of against breast cancer through an integrative approach combining network pharmacology, molecular docking, molecular dynamics simulations and in-vitro assays. A total of 14 bioactive compounds and 215 potential therapeutic targets were identified, revealing key interactions with major signaling pathways, including PI3K-Akt, JAK-STAT and estrogen signaling. Among these, daucosterol, andrographidine C and apigenin demonstrated the strongest binding affinities and structural stability with core proteins AKT1, EGFR and STAT3. Molecular dynamics simulations confirmed the stability of these ligand-protein complexes over a 100 ns period. In-vitro validation using MCF-7 breast cancer cells showed a dose-dependent cytotoxic effect (IC = 93.8 µg/mL), increased apoptosis and G1 phase cell cycle arrest. Collectively, these results reveal that exerts a multi-targeted anticancer effect by modulating apoptosis, proliferation and angiogenic signaling, providing a mechanistic foundation for its potential development as a natural therapeutic agent for breast cancer treatment.

[SUPPLEMENTARY INFORMATION] The online version contains supplementary material available at 10.1007/s13205-025-04644-4.