β-酮酰基酰基辅酶 A 合酶 III（FabH）的合成、分子建模及作为新型抗菌剂的生物学评价。
Synthesis, molecular modeling and biological evaluation of β-ketoacyl-acyl carrier protein synthase III (FabH) as novel antibacterial agents.
机构信息
State Key Laboratory of Pharmaceutical Biotechnology, Nanjing University, Nanjing 210093, PR China.
出版信息
Bioorg Med Chem. 2011 Aug 1;19(15):4513-9. doi: 10.1016/j.bmc.2011.06.021. Epub 2011 Jul 6.
A series of novel cinnamic acid secnidazole ester derivatives have been designed and synthesized, and their biological activities were also evaluated as potential inhibitors of FabH. These compounds were assayed for antibacterial activity against Escherichia coli, Pseudomonas aeruginosa, Bacillus subtilis and Staphylococcus aureus. Compounds with potent antibacterial activities were tested for their E. coli FabH inhibitory activity. Compound 3n showed the most potent antibacterial activity with MIC of 1.56-6.25 μg/mL against the tested bacterial strains and exhibited the most potent E. coli FabH inhibitory activity with IC₅₀ of 2.5 μM. Docking simulation was performed to position compound 3n into the E. coli FabH active site to determine the probable binding conformation.
设计并合成了一系列新型肉桂酸 secnidazole 酯衍生物，并评估了它们作为 FabH 潜在抑制剂的生物活性。这些化合物的抗菌活性被检测，以评估其对大肠杆菌、铜绿假单胞菌、枯草芽孢杆菌和金黄色葡萄球菌的抑制作用。具有较强抗菌活性的化合物被进一步测试其对大肠杆菌 FabH 的抑制活性。化合物 3n 对测试的细菌菌株表现出最强的抗菌活性，MIC 为 1.56-6.25 μg/mL，对大肠杆菌 FabH 的抑制活性最强，IC₅₀为 2.5 μM。通过对接模拟将化合物 3n 定位到大肠杆菌 FabH 的活性位点，以确定可能的结合构象。
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