Bacterial disease remains one of the most widespread and leading deadliest diseases that result in 1.4 million deaths and 10.4 million clinical cases in the year 2015, and both are in continual increase, especially in developing countries according to the World Health Organization (WHO) 2016 report. 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. Imidazole are one of the most important classes of nitrogen containing heterocycles that exhibited various biological activities. Based on the SAR study generated by molecular modelling analysis, one hundred and ten novel oxidoreductase inhibitor derivatives were successfully designed exhibiting moderate predicted activities in all three applied computational approaches. The binding mode of the imidazole analogues was clarified by the flexible docking method and Hydrogen bonding interaction and hydrophobic interaction were found to be important for the imidazole analogues binding on PDB.