Applications of Molecular Docking Techniques in Repurposing of Drug

Abstract

The applications of molecular docking techniques have played a key role in paradigm change in the field of drug development by providing a potent toolkit for the investigation. In addition, drug repurposing of already approved medications and for a novel treatment that was not previously recommended is known as drug repurposing. During the critical situation, it has attracted a great deal of attention. Molecular docking techniques have emerged as a necessity to expedite the drug development process and medication requirements. They promote a validated and cost- and time-effective method of creating novel pharmaceuticals. Molecular docking technologies facilitate the prediction of the binding interactions between small molecules and target proteins. Researchers can more thoroughly evaluate the potential efficacy of well-calibrated pharmaceuticals against novel disease targets. We will explain in this chapter how molecular docking was initially used to help with the drug discovery process. Next, we demonstrate the emerging and newer uses and applications of docking, such as target fishing and profiling, polypharmacology, drug repurposing, and adverse effect prediction. We also discussed about the potential of this technique, future applications, and its combination with other emerging techniques like artificial intelligence.