Investigation of anti-microbial activity of imidazol [2, 1-B][1,3,4] thiadiazole by using molecular docking and ADMET studies

Abstract

This report consists of molecular docking based on series of imidazol [2,1-b], , thiadiazole-benzimidazole derivative. Molecular docking is software which gives information about molecular modeling in which molecule fits into target binding sites and predict structure of intermolecular complex. These molecules were investigated by protein ligand binding score, protein ligand interaction and ADME studies. All the target molecules were analyzed against which is a gram positive bacteria found on skin and upper respiratory tract. The protein molecule selected for the analysis was PDB code 4LAE protein ligand. Basically it is a oxidoreductase inhibitor and its structure is based on 7(benzimidazole-1-yl)-2, 4-diaminoquinazolines. Out of all twenty nine compounds five compounds (5B,5G,5H,5N and 5Q) were estimated as most potent molecules as antibacterial agent.