Virtual screening in drug discovery Patel Ankit R.1, Patel Hitesh B.1,*, Mody Shailesh K.1, Singh Ratn Deep1, Sarvaiya Vaidehi N.1, Vaghela Sanjay H.1, Tukra Sheen1 1Department of Pharmacology and Toxicology, College of Veterinary Science and Animal Husbandry, Kamdhenu University, Sardarkrushinagar-385506, Gujarat, India. *Corresponding author email: drhitesh2002@rediffmail.com
Online Published on 30 May, 2022. Abstract Natural products, containing inherently large-scale structural diversity than synthetic compounds, have been the major resources of bioactive agents and will continuously play as protagonists for discovering new drugs. However, the systematic search for natural sources to obtain valuable phytomolecules to develop products with commercial value and industrial purposes remains the most challenging task in bio prospecting. Virtual screening (VS) strategies have innovated the discovery of novel bioactive molecules by in silico method from large compound libraries, favouring the analysis of their chemical space, pharmacodynamics, and their pharmacokinetic properties, thus leading to the reduction of financial efforts, infrastructure, and time involved in the process of discovering new chemical entities. Herein, computational approaches and methods developed to explore the chemo-structural diversity of natural products are discussed, focusing on the main paradigms involved in the discovery and screening of bioactive compounds from natural sources, with particular emphasis on artificial intelligence, cheminformatics methods, and big data analyses. Virtual screening, which has shown a great promise in drug discovery, will play an important role in digging out lead (active) compounds from natural products. This review also gives emphasis on the strategy of virtual screening based on molecular docking with successful examples and illustrations. On the other hand, the sequencing of the human genome and numerous pathogen genomes has resulted in an unprecedented opportunity for discovering potential new drug targets. Top Keywords Drug discovery, Molecular docking, Pharmacophore modelling, Virtual screening. Top |