摘要/Abstract
首先分别以硫代甲酰肼与冰乙酸为原料合成了中间体4-氨基-5-甲基-1，2，4-三唑-3-硫酮（M1）；以取代苯甲酸为原料经过酯化、酰肼化、成盐和环化合成了中间体4-氨基-5-芳基-1，2，4-三唑-3-硫酮（M2）.再将M1和M2分别与4，6-二氯-5-嘧啶甲醛进行加成-消除反应，合成了4种新型含嘧啶环的1，2，4-三唑席夫碱化合物M1-1，M2-1，M2-2和M2-3.通过元素分析、红外光谱分析及1H NMR对其进行结构表征.采用菌丝生长速率法及分子对接法研究目标化合物的生物活性及抑菌机理.结果表明，化合物对不同真菌均有一定的抑制作用.由EC50值可见，化合物M1-1，M2-2和M2-3对小麦赤霉菌的抑菌效果均优于标准药物（氟康唑），且与分子对接结果相一致.
关键词: 嘧啶, 1,2,4-三唑, 席夫碱, 生物活性, 分子对接
In this paper, the intermediate of 4-amino-5-methyl-1,2,4-triazole-3-thione (M1) was synthesized with thioformyl hydrazide and acetic acid, and 4-amino-5-aryl-1,2,4-triazole-3-thione (M2) was got by esterification, hydrazide, salt formation and cyclization with substituted benzoic acid. Four compounds of 1,2,4-triazole Schiff bases containing the pyrimidine ring M1-1, M2-1, M2-2 and M2-3 were obtained with 4,6-dichloro-5-pyrimidinecarboxaldehyde and M1/M2 according to the addition-elimination reaction. The structures of the compounds were characterized by elemental analysis, IR and 1H NMR spectra. The bioactivities and antibacterial mechanism of the title compounds were also studied by mycelial growth rate method and molecular docking. The results showed that the compounds had certain inhibitory effects on different fungi. Based on the values of EC50, compounds M1-1, M2-2 and M2-3 have better antifungal effects against the wheat gibberella than that of the standard drug (fluconazole), which is corresponding to the result of molecular docking.
Key words: pyrimidine, 1,2,4-triazole, Schiff base compounds, biological activity, molecular docking
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