Over View on Molecular Docking: A Powerful Approach for Structure Based Drug Discovery
Dr.N Astalakshmi, T Gokul, Gowri Sankar K B, M Nandhini, Hari Hara Sudhan M R, S Gowtham, Dr.S.T Latha, Dr.M.Surendra Kumar
Abstract
The process of search of a lead molecule is long and tiresome process.Luckily, computational tools have come to the emancipation and have doubtlessly played a crucial role in rationalization path to drug discovery.In this review article, we present a brief introduction of molecular docking methods, and their development and applications in drug discovery.The study of molecular docking and simulation deals with the intermolecular interaction between the drug targets like proteins, nucleic acid, lipids, and ligands.The focus of molecular docking is to obtain the optimized conformation for both ligand and protein and relative orientation between protein and ligand.The aim of the article is to clear-cut various aspects of molecular docking including basic steps of docking, type of interactions, software tools with their algorithms, scoring functions have been summarized.This review article will help the researchers and clinicians to make use of massive potential of computer aided drug design in designing and identification of drug molecules and thereby helping in the management of many lethal disease.