From Molecules to Medicine: Molecular Dynamics and Docking in Breast Cancer Therapeutics.

Breast cancer remains a leading cause of cancer-related mortality, necessitating innovative approaches to improve treatment strategies. Molecular dynamics and molecular docking simulations have emerged as powerful computational tools in understanding the molecular mechanisms underlying breast cancer progression and therapeutic resistance. These simulations provide atomic-level insights into protein behavior, drug-target interactions, and cellular processes, aiding in the identification of novel inhibitors and drug candidates. This review highlights recent advancements in molecular dynamics and docking studies applied to breast cancer research, with a focus on understanding receptor dynamics, protein-ligand interactions, and biomolecular pathways. Additionally, we discuss the role of these simulations in exploring cancer cell signaling, microenvironment interactions, and treatment optimization. By addressing current challenges and emerging opportunities, this review underscores the potential of molecular simulations in driving personalized and targeted breast cancer therapies.