| 比较分子力场法研究5,6-二氢-(9H)-吡唑[3,4-c]-1,2,4-三唑[4,3-a]吡啶类抑制剂的定量构效关系 |
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| 引用本文： | 霍金旭,张卓勇,肖爱婧,相玉红.比较分子力场法研究5,6-二氢-(9H)-吡唑[3,4-c]-1,2,4-三唑[4,3-a]吡啶类抑制剂的定量构效关系[J].计算机与应用化学,2009,26(2). |
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| 作者姓名： | 霍金旭 张卓勇 肖爱婧 相玉红 |
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| 作者单位： | 首都师范大学化学系,北京,100037 |
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| 基金项目： | 北京市教育委员会科技发展计划 |
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| 摘 要： | 利用比较分子力场分析法(CoMFA),以5,6-二氢-(9H)-吡唑3,4-c]-1,2,4一三唑4,3-a]吡啶类抑制剂为研究对象,建立一组对嗜酸性粒细胞磷酸二酯酶有抑制活性的化合物及其三维定量构效关系(3D-QSAR)模型,探索化合物活性数据和三维结构参数之间的关系.模型的交叉验证相关系数q2=0.565,非交叉验证相关系数r2=0.867,标准偏差SE=0.362,F=49.782,立体场和静电场的贡献值分别为72.7%和27.3%.该模型的预测能力较好,能够增大取代基体积和降低取代基电负性,可以提高该类化合物的活性.
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| 关 键 词： | 三维定量构效关系 比较分子力场分析法 抑制剂 磷酸二酯酶 |
QSAR study of a series of 5,6-dihydro-(9H)-pyrazolo[3,4-c]-1,2,4-triazolo[4,3-a]pyridine inhibitors by CoMFA |
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| Huo Jinxu,Zhang Zhuoyong,Xiao Aijing,Xiang Yuhong.QSAR study of a series of 5,6-dihydro-(9H)-pyrazolo[3,4-c]-1,2,4-triazolo[4,3-a]pyridine inhibitors by CoMFA[J].Computers and Applied Chemistry,2009,26(2). |
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| Authors: | Huo Jinxu Zhang Zhuoyong Xiao Aijing Xiang Yuhong |
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| Abstract: | To study the relationship between the bioactivity and structure parameters of a series of 5,6-dihydro-(9 H)-pyrazolo3,4-c]- 1,2,4-triazolo4,3-a]pyridine inhibitors,a 3D-QSAR model was established by using comparative molecular field analysis(CoMFA) method.The method showed that the cross-validated coefficient q~2 was 0.565,the non-cross-validated r~2 was 0.867,the standard deviation was O.362 and F was 49.782,the contributions of steric and electrostatic fields to bioactivity were 72.7%and 27.3%respective... |
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| Keywords: | 3D-QSAR CoMFA inhibitors PDEs |
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