Comprehensive pharmacokinetic profiling and molecular docking analysis of natural bioactive compounds targeting oncogenic biomarkers in breast cancer

Breast cancer remains a leading cause of mortality in women worldwide, emphasizing the need for novel, safe, and effective therapeutic strategies. This study investigates the potential of four natural bioactive compounds—Berberine, Curcumin, Withaferin A, and Ellagic Acid—to target critical breast cancer biomarkers, including BCL-2, PD-L1, CDK4/6, and FGFR, which are involved in tumor progression, immune evasion, and cell cycle regulation.

Using in silico approaches, including pharmacokinetic (ADME) profiling, molecular docking, and molecular dynamics simulations, we evaluated the binding affinities, stability, and drug-likeness of these compounds. Results indicate that Berberine and Ellagic Acid exhibit strong interactions with the selected targets, with binding affinities of −9.3 kcal/mol for BCL-2 and −9.8 kcal/mol for PD-L1, respectively, and form stable protein–ligand complexes over 100 ns simulations. ADME profiling further highlights their favorable absorption and solubility, suggesting suitability for clinical applications.

These findings underscore the potential of Berberine and Ellagic Acid as multi-target natural inhibitors for breast cancer therapy, offering promising leads for further experimental validation and development of safer, cost-effective anticancer strategies.

To be updated shortly..