Role of Docking in Anticancer Drug Discovery

Abstract: The computational method is widely used in the field of drug design as well as discovery. It aids the drug discovery and design process by making the procedure faster while also ensuring fewer human errors. Cancer is a condition with the development of abnormal cells expressing features like uncontrolled growth and cell division. This leads to abnormal tissue enlargement and interrupts the normal functioning of the tissue. Computational methods, mainly the molecular docking method, have been utilised extensively in the field of anticancer drug discovery. Docking is a virtual screening method that can be performed on a large database of compounds. Molecular docking helps in identifying the predominant binding modes of a ligand with a protein whose three-dimensional structure is known. The docking process can predict the method of inhibition of the target molecule by the ligand molecule. Utilities of molecular docking include structure-activity relationship studies, lead identification by virtual screening, optimization of the identified lead, combinatorial library design and more. This review discusses the process of docking, its role in anticancer drug discovery, and a comparison of different docking software. Docking programs are used to make the docking process much more quick, efficient, and with fewer human errors, as it mostly depends on computational algorithms. A description of some representative studies in anticancer drug discovery related to selected docking software, Autodock, SwissDock, ICM, GOLD and Glide, are also mentioned. This paper concludes by emphasizing the importance of docking programs in the field of drug discovery and how it influences the modern drug discovery processes.