Abstract In this paper semicarbazide (2a-2h) and 1,2,4-trazole (3a-3h) derivatives with allyl group were synthesized. All compounds were tested in vitro for their antimicrobial activity showing different activity to E. coli, S. aureus, S. epidermidis, M. smegmatis, M. phlei and M. tuberculosis H37Ra. The antimicrobial activity is showed 2g against S. epidermidis, 3g against E. coli and S. epidermidis and 3h against E. coli. The crystal structure of determinations of 2b, 2d, 3b, 3c and 3e were undertaken in order to confirm the synthesis pathway and identification of their tautomeric forms in the crystalline state. Theoretical calculations showed that the physico-chemicals (logP) and electronic properties (MEP distribution, energy localization of HOMO and LUMO orbitals) are related to observed antimicrobial activity of investigated compounds. The molecular docking study carried out for the most active against M. tuberculosis compound 3b using the M. tuberculosis cytochrome P450 CYP121 showed that this compound binds to the active site of P450 by hydrogen bonds via water molecule with the amino acid residue of Met86A and molecule of hem.

中文翻译：

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一些具有潜在抗菌活性的 N-酰基-4-烯丙基氨基脲及其环化产物的合成和结构研究

摘要 本文合成了带有烯丙基的氨基脲(2a-2h)和1,2,4-四唑(3a-3h)衍生物。所有化合物的体外抗微生物活性都进行了测试，显示出对大肠杆菌、金黄色葡萄球菌、表皮葡萄球菌、耻垢分枝杆菌、草本分枝杆菌和结核分枝杆菌 H37Ra 的不同活性。抗菌活性表现出对表皮葡萄球菌2g，对大肠杆菌和表皮葡萄球菌3g，对大肠杆菌3h。测定2b、2d、3b、3c和3e的晶体结构是为了确认合成途径并鉴定它们在结晶状态下的互变异构形式。理论计算表明，物理化学 (logP) 和电子特性（MEP 分布、HOMO 和 LUMO 轨道的能量定位）与观察到的研究化合物的抗菌活性有关。