Applications of Molecular Docking Studies in SARS-CoV-2 Targeted Drug Discovery and the Gains Achieved through Molecular Docking

Abstract

In this chapter, we delve into the pivotal role of molecular docking in the realm of computational biology and chemistry, focusing specifically on its application in drug discovery targeting SARS-CoV-2. Molecular docking, a critical computational technique, has played a significant role in predicting the interactions and bindings of molecules, particularly concerning SARS-CoV-2’s main protease and RNA polymerase. This chapter highlights the synergy between molecular docking and virtual screening, emphasizing the expedited identification and evaluation of potential drug candidates against SARS-CoV-2. Through a comprehensive discussion, we aim to provide a nuanced understanding of the rapid advancements in drug discovery for SARS-CoV-2, accentuating the indispensable value of computational tools and methods in contemporary therapeutic development.