Abstract

IN SILICO ADME AND MOLECULAR DOCKING OF HETEROCYCLIC DERIVATIVES FOR ANTIBACTERIAL ACTIVITY

Khandale Gayatri Anilkumar*, Jadhav Pooja Subhash, Labhade Pooja Balu, Dhondage Manasi Prabhakar, Chandgude Siddhi Vikas and Kale Gayatri Kailas

ABSTRACT

Molecular docking software mainly used in drug development. Molecular Docking provides an array of valuable tools for drug design and analysis. Simple visualization of molecules and easy access to structural databases has become essential components on the desktop of the medicinal chemist. The most important application of molecular docking is virtual screening. Various docking programs were developed to visualize the three-dimensional structure of the molecule and docking score can also be analyzed with the aid of different computational methods. This article has basic information on molecular docking, molecular modeling, types of docking, molecular docking models, basic requirements of molecular docking, molecular approach, applications, evaluation and software available for molecular docking. In last few years the Computer Aided Drug Design and Discovery is many success rates. In academics and manypharmaceutical industries for drug lead discovery they adopt the Computational Drug Design. The modern era of drug discovery and development structural information play an important role. For visualization of 3D-structure of molecule different docking program are developed. The docking score is analyzed by using computer-based drug design software. It is structure based virtual screening method for the orientation, conformation, position into a structure of target molecule. Ligand and Protein docking is new concept. Molecular docking method complication is optimization of lead molecule, biological pathway evaluation and de Novo drug design.

Keywords: Molecular docking, Drug design, Computer aided drug design, Structure based drug design, Visualization of 3D structure.