1, 3-THIAZOLE DERIVATIVES AS ANTIMICROBIAL AGENTS: A MOLECULAR DOCKING STUDY

Introduction: Antibacterial medications like cefditoren pivoxil, a third-generation oral formulation with broad spectrum efficacy against pathogens including gram-negative and gram-negative bacteria, frequently contain thiazole moiety. When molecules are bonded to one another to form a stable complex, molecular docking technique is used to forecast the preferred orientation of one molecule to another.

Objective: The current study reports the use of the Ligand fit module in the docking server to perform molecular docking studies on nine 1,3 thiazole derivatives into the binding pocket of glucosamine-6-phosphate synthase (PDB Id: 1jxa).

Results: The orientation of inhibitors bound in the active site of bacterial glucosamine-6-phosphate synthase was determined by automated docking (PDB ID 1jxa).

Conclusion: research disclosed that N-(4-(2-benzamidothiazol-4-yl)phenyl)-N-oxohydroxylammonium (compound 1), N-(4-(2-benzamidothiazol-4-yl)phenyl)-O-fluoro-N-oxohydroxylammonium (compound 2), N-(4-(2-benzamidothiazol-4-yl)phenyl)-O-chloro-N-oxohydroxylammonium (compound 3), N-(4-(2-benzamidothiazol-4-yl)phenyl)-O-iodo-N-oxohydroxylammonium (compound 5) & O-amino-N-(4-(2-benzamidothiazol-4-yl)phenyl)-N-oxohydroxylammonium (compound 6) have high antibacterial activity and very low binding energies for glucosamine-6-phosphate synthetase (PDB Id: 1jxa).