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.