| 取代基物化参数及其在药物定量构效关系中的应用 |
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| 引用本文： | 周原,梅虎,梁桂兆,李志良. 取代基物化参数及其在药物定量构效关系中的应用[J]. 物理化学学报, 2006, 22(4): 486-491. DOI: 10.3866/PKU.WHXB20060419 |
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| 作者姓名： | 周原 梅虎 梁桂兆 李志良 |
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| 作者单位： | Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing City; College of Biomedical Engineering; College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, P. R. China; Department of Chemistry and Chemical Engineering, Hunan Engineering Institute, Xiangtan 411101, P. R. China |
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| 基金项目： | 教育部霍英东教育基金;教育部春晖计划项目;重庆市应用基础研究基金 |
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| 摘 要： | 把取代基电性、立体及疏水性物化参数组合建立一种新取代基描述方法, 对环尿素类和N,N-二甲基-2-溴苯乙胺类衍生物进行结构表征. 对训练样本集通过逐步回归筛选变量, 所建多元线性回归方程R2分别为0.853和0.960, 留一法交互检验Rcv2分别为0.723和0.901；用预测集样本作外部预测, 所得Qext2分别为0.7617和0.7653. 结果显示：环尿素类化合物结构中苯环邻位立体、间位疏水、对位疏水及立体因素对该类药物抗HIV活性产生阻抑作用； N,N-二甲基-2-溴苯乙胺类苯环上取代基立体因素及对位给电子效应有利于提高肾上腺素能阻断活性.
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| 关 键 词： | 环尿素类化合物 N N-二甲基-2-溴苯乙胺类衍生物 取代基物化参数 定量构效关系 |
| 收稿时间： | 2005-07-15 |
| 修稿时间： | 2005-12-12 |
Physicochemical Parameters of Substituents and Its Application in Quantitative Structure Activity Relationship for Drugs |
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| ZHOU Yuan,MEI Hu,LIANG Gui-Zhao,LI Zhi-Liang. Physicochemical Parameters of Substituents and Its Application in Quantitative Structure Activity Relationship for Drugs[J]. Acta Physico-Chimica Sinica, 2006, 22(4): 486-491. DOI: 10.3866/PKU.WHXB20060419 |
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| Authors: | ZHOU Yuan MEI Hu LIANG Gui-Zhao LI Zhi-Liang |
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| Affiliation: | Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing City; College of Biomedical Engineering; College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, P. R. China; Department of Chemistry and Chemical Engineering, Hunan Engineering Institute, Xiangtan 411101, P. R. China |
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| Abstract: | |
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| Keywords: | Cyclic ureas N N-dimethyl-2-bromo(substituted phenyl) ethylamine derivatives Physicochemical parameters of substituent Quantitative structure activity relationship(QSAR) |
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