A series of nitroimidazole enols as new bacterial DNA-targeting agents were for the first time designed, synthesized and characterized by NMR, IR and HRMS spectra. The antimicrobial screening revealed that 2-methoxyphenyl nitroimidazole enol 3i possessed stronger anti-P. aeruginosa efficacy (MIC = 0.10 μmol/mL) than reference drugs Norfloxacin and Metronidazole. Time-kill kinetic assay manifested that the active molecule 3i could rapidly kill the tested strains. Molecular docking indicated that the interactions between compound 3i and topoisomerase II were driven by hydrogen bonds. Quantum chemical study was also performed on 3i to understand the structural features essential for activity. Further research found that compound 3i was not able to effectively intercalate into bacterial DNA but could cleave DNA isolated from the standard P. aeruginosa strain, which might block DNA replication to exert the efficient bioactivities, and this active molecule was also able to be stored and carried by human serum albumin via hydrophobic interactions and hydrogen bonds.

首次设计，合成和表征了一系列硝基咪唑烯醇作为新型细菌DNA靶向剂，并通过NMR，IR和HRMS光谱进行了表征。抗菌筛选显示，2-甲氧基苯基硝基咪唑烯醇3i的抗铜绿假单胞菌功效（MIC = 0.10μmol/ mL）比参比药物诺氟沙星和甲硝唑要强。时间杀灭动力学分析表明活性分子3i可以迅速杀死测试的菌株。分子对接表明化合物3i和拓扑异构酶II之间的相互作用是由氢键驱动的。还对3i进行了量子化学研究了解活动必不可少的结构特征。进一步的研究发现，化合物3i不能有效地插入细菌DNA中，但可以裂解从标准铜绿假单胞菌菌株中分离出的DNA ，这可能会阻止DNA复制以发挥有效的生物活性，并且该活性分子也能够被存储和存储。由人血清白蛋白通过疏水相互作用和氢键携带。