DOCKING STUDIES FOR EXPLORING THE ANTI-CANCER POTENTIAL OF BIOACTIVE COMPOUNDS

Cancer continues to be a leading cause of global morbidity and mortality, necessitating innovative approaches for drug discovery and development. In this study, we employed molecular docking simulations to investigate the potential anti-cancer properties of bioactive compounds against critical oncogenic targets. A diverse set of bioactive compounds, sourced from natural products and synthetic libraries, were selected for their known biological activities and structural diversity.While cancer diagnoses have been documented for a century, the root causes remained elusive to physicians. This study aimed to pinpoint potential antitumor compounds within Stevia rebaudiana. Through GC-MS analysis, fifteen compounds were detected in the leaves. In silico analysis of these bioactive compounds against PRAD1 was conducted to assess their anti-cancer potential. Docking outcomes highlighted Tetradecanoic acid and Stigmastan-3,5-diene as the most promising candidates bound to PRAD1.The identified lead candidates offer promising avenues for the development of novel anti-cancer therapeutics, emphasizing the importance of integrating computational approaches in early-stage of drug discovery.