A novel pharmacological insight on Blumea balsamifera : profiling bioactive compounds and computational exploration of anti-breast cancer activity

Abstract

Breast cancer remains the leading cause of female cancer mortality with projections of reaching 3 million cases annually by 2040. This study explored the multitarget potential of Blumea balsamifera ethanol extract against estrogen receptor alpha (ERα), PI3K/Akt and apoptotic signaling pathway in luminal A breast cancer using computational approaches. Phytochemical profiling using UHPLC-Q-Orbitrap HRMS identified 15 major metabolites, including phenolic acids and flavonoids. The identified compounds were evaluated using in silico druglikeness screening and bioactivity prediction. Molecular docking indicated that several flavonoids (naringenin, diosmetin, luteolin, sakuranetin and rhamnetin) may interact favorably with key cancer-related proteins (ERα, Bcl-2, Akt1, epidermal growth factor receptor (EGFR) and Src). Docking simulations indicated that several flavonoids may exhibit favorable interactions with luminal A breast cancer-related targets, including ERα, c-Src, Akt1, EGFR and Bcl-2. Molecular dynamics simulations further confirmed the stability of these complexes, with values for backbone RMSD, ligand movement RMSD and hydrogen bonds indicating the stability of the protein–ligand interactions. These computational findings indicate the potential of B. balsamifera metabolites as multitarget candidates. Howeverfurther experimental validation is required to confirm their biological relevance and to assess whether such multitarget interactions translate into synergistic anticancer activity.