IN SILICO STUDIES OF IMIDAZOLE DERIVATIVES AS GLUCOSAMINE-6-PHOSPHATE SYNTHASE INHIBITORS

K. Hemalatha*, R. Kamali, M. Malarvizhi, S. Pragathi, M. Tamizhmathy and K. Girija

ABSTRACT

A series of imidazole derivatives has been designed. Absorption, distribution, metabolism and excretion (ADME) properties of all the designed derivatives have been evaluated in-silico using molinspiration and Swiss ADME tool to predict the physicochemical, pharmacokinetic, drug-likeness properties. None of the compounds violated Lipinski‟s rule of five properties and thus represented the possible use of the derivatives for developing compounds with drug-like properties. Molecular docking simulations were performed for the designed derivatives with Glucosamine-6- phosphate synthase (PDB ID: 2VF5). The binding energies of all the designed compounds have significant negative values as compared to the standard Ciprofloxacin and Fluconazole. These in-silico studies signified that the compounds can act as a putative inhibitor of glucosamine-6-phosphate synthase. Docking outcomes enhanced the designed hits act as promising antimicrobial agents.

Keywords: Imidazole, Molinspiration, Swiss ADME, Molecular docking, glucosamine-6-phosphate synthase.