Molecular Docking Studies of Novel Benzotriazole Derivative as Potent Antimicrobial Agent

Abstract

The Benzo fused heterocyclic nucleus Benzotriazole founds an important class for new drug development. Molecular Docking study is a key tool in Computer Aided Drug Designing. The main objective of this work is to perform preliminary docking screening using SAR studies, Physicochemical Properties SWISS ADME property Explorer, PASS prediction Activity spectra, and the Lipinski Rule of Five. This study is also an attempt to explore the antimicrobial activity of Benzotriazole derivative by Molecular docking with Staphylococcus aureus tyrosyl t-RNA synthetase (PDB: 1JIJ) via Autodock 4.2. Among all the Benzotriazole derivatives, 2-(1H-1,2,3-Benzotriazol-1-yl)-N-(4-methoxyphenyl) acetamide is the most effective and showed maximum binding energy (-8.9 K/Cal) showed interaction with TYR36, GLY38, ALA39, ASP40, THR42, LEU70, and GLN196.