Abstract

Drug repurposing, a strategy to identify new therapeutic uses for existing drugs, has gained considerable attention in pharmaceutical research due to its potential to expedite drug discovery and development processes. Molecular docking, a computational technique, plays a pivotal role in drug repurposing by predicting the binding interactions between small molecules and target proteins. This chapter explores the fundamentals of molecular docking in drug repurposing, highlighting its advantages, and challenges. An overview of databases and tools commonly used in drug repurposing studies is also provided, highlighting resources such as compound libraries, protein structure databases, and docking software platforms. Case studies illustrating successful applications of molecular docking in drug repurposing are presented, showcasing examples of repurposed drugs with demonstrated efficacy in diverse therapeutic areas.