Computational Approaches and Pharmacokinetic Optimization of Novel Anti-Breast Cancer Compounds Targeting BRMS1

Introduction: Breast cancer remains a major global health challenge, with metastasis being the primary cause of mortality. Breast Cancer Metastasis Suppressor 1 (BRMS1) is a key protein that inhibits metastatic progression, making it an attractive therapeutic target. This study aimed to identify natural small molecules, particularly flavonoids and polyphenols, capable of binding to BRMS1 and modulating its function. Method: Virtual screening and molecular docking were performed using flavonoid and polyphenol libraries to evaluate binding affinity and interaction sites with BRMS1. Top-ranked compounds were further assessed through pharmacokinetic (ADME) analysis to determine drug-likeness and stability. Results: Several flavonoids and polyphenols exhibited strong and stable binding to BRMS1 at functional sites. These compounds also demonstrated favorable pharmacokinetic properties, supporting their potential as lead molecules. Discussion: The computational findings suggest that natural compounds may enhance or mimic BRMS1 activity, offering a novel strategy for limiting metastatic spread in breast cancer. Although the results are promising, experimental validation is essential to confirm their therapeutic potential. Conclusion: This study identified promising flavonoid- and polyphenol-based small molecules that interact effectively with BRMS1 and show favorable drug-like characteristics. These candidates represent potential leads for the development of anti-metastatic therapies in breast cancer.