Insilico Docking Studies and the Anti-Microbial Potential of Sydnone Derivatives

Abstract

The sydnone heterocyclic nucleus 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 OSIRIS Molecular property Explorer, PASS prediction Activity spectra, and the Lipinski Rule of Five. This study is also an attempt to explore the antimicrobial activity of Sydnone derivative by Molecular docking with Staphylococcus aureus tyrosyl t-RNA synthetase (PDB: 1JIJ) via Autodock 4.2. Among all the Sydnone derivatives, compound 5b is the most effective and showed maximum binding energy (-8.8 K/Cal) showed interaction with ASP177, LEU70, GLN196, GLY193, CYS37.