| 新烟碱型乙酰胆碱受体吡啶基醚类配体的3维定量构效关系 |
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| 引用本文： | 刘春萍,戴梅,张华北.新烟碱型乙酰胆碱受体吡啶基醚类配体的3维定量构效关系[J].北京师范大学学报(自然科学版),2003,39(6):785-789. |
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| 作者姓名： | 刘春萍 戴梅 张华北 |
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| 作者单位： | 北京师范大学化学系,100875,北京 |
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| 基金项目： | 国家自然科学基金;29801002; |
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| 摘 要： | 采用比较分子力场分析方法，对一系列与烟碱型乙酰胆碱受体作用的吡啶基醚类配体进行构效关系分析，建立了这类化合物的3维构效模型．其交叉验证回归系数Rcv^2、非交叉验证回归系数Rncv^2和标准偏差s分别为0．744，0．973和0．256．结论说明该系列化合物的分子立体场和静电场的分布与生物活性之间有良好的相关性．该模型对训练集分子的活性预测结果较好，表明该力场模型有一定的预测能力，可用来指导设计新的烟碱型乙酰胆碱受体配体．
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| 关 键 词： | 比较分子力场分析 3维定量构效关系 烟碱型乙酰胆碱受体 3-吡啶基醚类配体 |
| 修稿时间： | 2003年6月10日 |
A 3D-QSAR STUDY ON NOVEL PYRIDYL ETHERS FOR THE NICOTINIC ACETYLCHOLINE RECEPTOR |
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| Liu Chunping,Dai Mei,Zhang Huabei.A 3D-QSAR STUDY ON NOVEL PYRIDYL ETHERS FOR THE NICOTINIC ACETYLCHOLINE RECEPTOR[J].Journal of Beijing Normal University(Natural Science),2003,39(6):785-789. |
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| Authors: | Liu Chunping Dai Mei Zhang Huabei |
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| Abstract: | CoMFA method is used to build the relationship between activity and struture of a novel analogues of nicotinic acetylcholine receptor(nAChRs) agonists. The cross validated, R 2 cv , is 0.744; non cross validated, R 2 ncv , is 0.973; F =181.144; and the standard error of estimate, s , is 0.256. The result indicates that there is a good correlation between the distribution of molecular steric and electrostatic field and bioactivity. The predicted activity for the compounds in the training set by this model is good. This shows that the model has a certain ability of prediction and it can be used to design novel analogues of nicotinic acetylcholine receptor(nAChRs) agonists. |
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| Keywords: | CoMFA 3D QSAR nAChRs ligands of 3 pydiyl ethers |
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