Docking Analysis of Withaferin a Vs. Cisplatin in Triple Negative Breast Cancer Treatment: a Study Bridging Ayurveda and Modern Oncology

Breast Cancer is the second leading cause of oncological fatalities, with Triple Negative Breast Cancer (TNBC) comprising 20% of these cases. Globally, in the past half-decade, the survival percentage for Triple-Negative Breast Cancer (TNBC) has been 54.93%, compared to 88.9% for those with other types of breast cancer. Relating to its poor prognosis and overall survival rate, there is a need for diverse therapeutic strategies. While platinum-based agents like Cisplatin remain foundational in oncology, the therapeutic potential of Ayurvedic herbs, rich in bio-active molecules, is gaining traction. This study leverages Molecular Dynamics (MD) Simulations to elucidate drug-protein interactions, emphasizing the comparative binding affinities of Withaferin A, derived from Withania somnifera, and Cisplatin. Studies reveal that Withaferin A may overcome therapy resistance and improve patient outcomes as they function by silencing specific genes. Utilising AutoDock, we conducted a comprehensive docking analysis to compare the gene silencing pathway of Withaferin A binding to the PLAU gene and the apoptotic pathway of cisdiamminedichloroplatinum (II) binding to the [CATAGCTATG]2 gene. This research underscores the synergy between traditional medicinal wisdom and contemporary biophysics, highlighting the potential of Withaferin A as a novel compound for treatment.