双吡唑酰基甲烷金属配合物的合成、生物活性和分子对接研究  

Synthesis,biological activities and molecular docking of metalcomplexes from dipyrazoylmethane

作　　者：朱华玲 班立桐 赵可 王玉 田琳 ZHU Hua-ling;BAN Li-tong;Zhao Ke;WANG Yu;TIAN Lin(College of Basic science,Tianjin Agricultural University,Tianjin 300392,China;College of Agronomy and Resources and Environment,Tianjin Agricultural University,Tianjin 300392,China)

机构地区：[1]天津农学院基础科学学院,天津300392 [2]天津农学院农学与资源环境学院,天津300392

出　　处：《化学研究与应用》2023年第7期1643-1652,共10页Chemical Research and Application

基　　金：中央引导地方科技发展基金项目(21ZYCGSN00040,21ZYCGSN00310,20ZYCGSN00330)资助;天津现代农业技术体系创新团队项目(ITTVRS2021016)资助;国家级大学生创新训练项目(202210061028)资助。

摘　　要：采用新路线合成了4-双(3-甲基-1-苯基吡唑-5-酮)甲烷(ligand L),并进一步合成了其铜(L-Cu)、锌(L-Zn)配合物,采用红外光谱、核磁共振氢谱、元素分析和紫外光谱等对合成化合物进行了结构表征。对白玉菇菌丝的生长实验结果显示配体L在2 mg·mL^(-1)时为负抑制率,琥珀酸脱氢酶活性测试结果显示配体L在2mg·mL^(-1)时的激活率为91%,与其铜、锌配合物不同。配体L与琥珀酸脱氢酶泛醌端活性中心的分子对接结果表明配体L能够通过分子间氢键、π-π^(*)堆积和疏水作用等与琥珀酸脱氢酶结合。总的来说,配体L可能通过与琥珀酸脱氢酶泛醌端结合,激活琥珀酸脱氢酶,加速电子传递,促进菌丝生长。A new synthetic route of 4-bis(3-methyl-1-phenylpyrazol-5-on-4-yl)methane(ligand L)was reported,both ligand L and its copper and zinc complexes(L-Cu and L-Zn)were synthesized and characterized by elemental analy-sis,IR,1 H NMR,and UV spectra,et al.The results of growth test for the mycelium of white Hypsizygus marmoreus showed that ligand L exhibited a negative inhibitory rate at 2mg·mL^(-1),In the activity tests of succinate dehydrogen-ase,ligand L afforded a high activate rate of 91%at 2mg·mL^(-1),obviously different from its copper and zinc comple-xes.The molecular docking study of ligand L binding to the ubiquinone active site of succinate dehydrogenase showed that ligand L could bind succinate dehydrogenase well through these interactions,such as hydrogen bonds,π-π^(*)stac-king and hydrophobic interactions,and so on.In summary,ligand L probably binded effectively with the ubiquinone active site of succinate dehydrogenase,active succinate dehydrogenase,accelerated electron transfer,finally promoted the growth speed of mycelium.

关 键 词：吡唑啉酮 配合物 合成 生物活性 分子对接 

分 类 号：O621.1[理学—有机化学]