Design Synthesis and Evaluation of Imidazole Derivatives for Antimicrobial Activity

Abstract

Imidazole and its derivatives possess remarkable versatility, finding applications in medicine, synthetic chemistry, and industry. Imidazoles are one of the most important classes of nitrogen containing heterocyclic compound that exhibited various biological activities. Quantitative structure-activity and relationships, often simply known as QSAR, is an analytical application that can be used to interpret the quantitative relationship between the biological activities of a particular molecule and its structure. Comparative molecular firld analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) based on 3D QSAR studies were conducted on a series of 46 imidazole derivatives for oxidoreductase inhibiton. newlineThe information obtained from CoMFA and CoMSIA 3D- counter maps used for further design of 110 imidazole derivatives as oxidoreducatse inhibiotrs. newlineBased on the SAR study generated by molecular modeling analysis, one hundred and ten novel oxidoreductase inhibitor derivatives were successfully designed exhibiting moderate predicted activities in all three applied computational approaches. The resulting counter map and docking studies used to identify the structural features relevant to be important for the imidazole analogues binding on PDB: 5JFO. newline