Molecular docking and molecular dynamics in natural products-based drug discovery

Natural products are unique compounds produced by the natural environment, including plants, animals, and microorganisms. Plant-based medications have been used to treat various diseases. The laborious process of generating and optimizing a new drug candidate can be accelerated via computational drug discovery. Because of the increasing development of faster architectures and improved algorithms for high-level computations in a time-affordable way, the impact of computational structure-based drug design (SBDD) on drug discovery has increased over the last decade. In the case of natural products, we are in the era of computational molecular design. Natural product and derivative molecular targets have been discovered pertaining to predictive computational algorithms. This chapter deals with the role of molecular docking and molecular dynamics in natural product-based drug discovery. The review looks at how novel technologies can help next-generation drug discovery using plant-based natural products.