In silico approaches in the repurposing of bioactive natural products for drug discovery

Drug repurposing (DR) has emerged as an efficient strategy for creating new medications or finding new applications for old ones. It is hailed as an alternative to the conventional methods of drug development. The ever-increasing amount of data generated from infinite drug research makes storing and using such big data repositories with their associated methodological approaches increasingly difficult. As a result, in silico methods have gained popularity in the quest to provide better methods for analyzing drugs and other mechanisms related to DR. Natural ingredients have been used in drugs over the millennia, and due to their numerous benefits, they are currently being used in various drug-repurposing research. In this chapter, various in silico methods and approaches are briefly explored, along with their ability to augment and integrate with one another in DR. The significance of bioactive natural chemicals in medication repurposing is also highlighted with various examples.