IJFANS International Journal of Food and Nutritional Sciences

ISSN PRINT 2319 1775 Online 2320-7876

An Overview of Drug Discovery and Molecular Docking

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Gurpreet kour Gandhi,Thirugnanasambandam Ramanathan,Dr.D.Jayarajan,Sunita Patnaik

Abstract

CADD is growing rapidly and succeeding. Pharmaceutical companies utilise CADDD for research lead discovery, as do academics. Structural informatics, genomics, and proteomics have accelerated the hunt for novel medications. Docking methods and molecular active sites have been studied for two decades. Computational methods are used in hit discovery, lead optimization, and other drug development steps. Each docking step adds complexity. Docking places small molecules in the enzyme's active region. In addition to these methods, scoring functions analyse molecular interactions with possible targets to quantify biological activity. Docking tools and computational methods can show the molecule's 3D structure and docking score. Molecular Docking, a kind of structure-based virtual screening (SBVS), inserts small molecules into a target structure in various locations, conformations, and orientations. Protein-ligand docking has several applications. Structure-based drug design (SBDD), lead optimization, and biochemical pathway assessment in de novo drug discovery make it a hot investigation field. This review describes molecular docking. Molecular docking Estimating the binding mode and afinity of the complex improves molecular recognition docking to find new therapeutic leads.

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