Discovery of Potential Lead Molecules from Medicinal Plants using in silico Molecular Docking Approaches

Natural products have historically made a significant contribution to traditional and modern medicine and are considered one of the most successful new structural leads and effective drug development sources. Secondary metabolites and their structural analogues produced by suitable chemical or biological modifications have helped significantly to discover new lead molecules from herbal medicines. Moreover, 34% of prescription drugs are from plant-based or semi-synthetic derivatives, which include anti-cancer, anti-Alzheimer's, anti-hypertensive, anti-psychotic, infectious diseases and immunosuppressive molecules. More than 80% of people worldwide rely on herbal medicinal products and approximately 60% of clinical medicines are prepared from natural resources. This book chapter deals with the introduction to the phytochemical investigation, the significance and systematic steps involved in the phytochemical investigation, characteristics of phytoconstituents, selection of solvents, solvents influence and extraction procedure of natural products and treatment of plant residue after extraction. Further, the application of in silico molecular docking studies for the phytoconstituents detected from medicinal plant extracts to identify novel possible lead compounds against disease therapeutic targets. The key steps that enable natural product-based drug development and discovery with recent technological advancements are summarized.

Keywords: Drug discovery, Medicinal plants, Molecular docking studies, Phytoconstituents, Therapeutic targets.