| 硝基咪唑衍生物作为尿素酶抑制剂的分子对接研究 |
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| 引用本文： | 伟尧,朱琛,张卓,朱海亮.硝基咪唑衍生物作为尿素酶抑制剂的分子对接研究[J].扬州大学学报(农业与生命科学版),2010,31(2). |
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| 作者姓名： | 伟尧 朱琛 张卓 朱海亮 |
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| 作者单位： | 南京大学,医药生物技术国家重点实验室/生命科学学院,江苏,南京,210093 |
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| 基金项目： | 国家自然科学基金资助项目，江苏省自然科学基金资助项目 |
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| 摘 要： | 采用AutoDock软件将一系列已有的硝基咪唑衍生物与尿素酶晶体三维结构进行分子对接研究,以便更好地理解该系列抑制剂与尿素酶的结合方式以及酶-底物复合物与作用机理相关的结构与特征。同时,还考察了一组硝基咪唑衍生物抑制活性与分子对接软件预测的结合能之间的相关性,证明分子对接技术是一种可行的尿素酶抑制剂筛选方法。
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| 关 键 词： | 硝基咪唑衍生物 幽门螺旋杆菌 尿素酶 分子对接 计算机辅助药物设计 |
Molecular docking of nitroimidazole derivatives to Helicobacter pylori urease |
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| WEI Yao,ZHU Chen,ZHANG Zhuo,ZHU Hai-liang.Molecular docking of nitroimidazole derivatives to Helicobacter pylori urease[J].Journal of Yangzhou University:Agricultural and Life Science Edition,2010,31(2). |
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| Authors: | WEI Yao ZHU Chen ZHANG Zhuo ZHU Hai-liang |
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| Institution: | WEI Yao,ZHU Chen,ZHANG Zhuo,ZHU Hai-liang(Coll of Lif Sci / State Key Lab of Pharm Biotech,Nanjing Univ,Nanjing 210089,China) |
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| Abstract: | In this study,molecular docking was conducted using AutoDock 4 software that focused on the binding of a newly synthesized class of nitroimidazole derivatives to Helicobacter pylori urease protein.Our aim was to better understand the structural and chemical features responsible for the recognition mechanism of these compounds.Furthermore,we studied the correlation between the experimental inhibition of H.pylori urease and the predicted binding energy computed by AutoDock 4 and proved that molecular docking ... |
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| Keywords: | nitroimidazole derivatives Helicobacter pylori urease molecular docking computer aided drug design |
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