Computational Insights into p53-Seliciclib Interaction: A Docking Study

Abstract

Abstract: Medicinal chemistry plays a crucial role in discovering and developing new therapeutic agents. This project report focuses on a molecular docking study investigating the binding interactions between the tumor suppressor protein p53 and the small molecule Seliciclib, aiming to gain insights for developing novel anticancer therapies. The report provides a brief overview of medicinal chemistry, highlighting its interdisciplinary nature and the integration of recent advancements like molecular biology and computational methods. It emphasizes the complexity of establishing new drugs and the diverse expertise required. The core of the report describes the use of molecular docking, a computational technique, to simulate the binding between p53 and Seliciclib. The process involved acquiring structures from databases, preparing them for simulations, and performing docking using specialized software. The results offered valuable information on the potential binding mode and affinity, including binding energy, hydrogen bonds, and hydrophobic interactions. The findings contribute to the field of anticancer drug discovery by elucidating the molecular interactions between p53 and Seliciclib. This knowledge can guide the design of more targeted and effective drugs that modulate p53 function and inhibit cancer cell growth. While acknowledging the limitations of theoretical predictions, the report underscores the importance of this study in laying the foundation for further investigations and potential development of novel p53-based cancer treatment strategies.