The current chapter offers a highly informative and enlightening overview of
the practical implementation of molecular docking in the field of biotechnology, with a
specific focus on drug discovery for a variety of ailments. Molecular docking, an
incredibly powerful computational methodology, has increasingly been utilized as an
essential instrument in the elucidation of drug-receptor interactions, providing
invaluable insights into the process of designing drugs. This chapter delves into the
fundamentals of molecular docking algorithms, offering a comprehensive
understanding of their theoretical underpinnings, methodologies, and typical
applications. Furthermore, this chapter elaborates on how this method is used to predict
the binding affinity and orientation of potential small-molecule therapeutics to their
protein targets, emphasizing the crucial role that molecular docking plays in the quest
for new medications to treat various diseases. By presenting case studies across a range
of diseases, this chapter effectively demonstrates the remarkable versatility of
molecular docking in advancing our knowledge of disease pathogenesis and therapeutic
interventions. In addition, specific diseases and their corresponding drugs are carefully
examined, along with an in-depth review of molecular docking studies performed on
these drugs. This detailed exploration serves as a robust foundation for researchers
seeking to understand the utility of molecular docking in the development of more
effective, targeted therapeutics. This chapter thus positions molecular docking as an
indispensable tool in the field of biotechnology, propelling drug discovery into a new
era of precision and efficiency. Overall, this chapter presents a comprehensive and informative overview of the diverse applications of molecular docking in biotechnology,
providing an essential resource for researchers in the field.
Keywords: Biotechnology, Binding affinity, Drug discovery, Drug-receptor interactions, Disease pathogenesis, Molecular docking, Molecular docking algorithms, Protein targets, Precision medicine, Therapeutic interventions.
