| 应用量化参数研究CCK受体拮抗剂的结构与活性的相关性 |
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| 引用本文： | 林红卫,罗成.应用量化参数研究CCK受体拮抗剂的结构与活性的相关性[J].怀化学院学报,2010,29(5):55-57. |
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| 作者姓名： | 林红卫 罗成 |
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| 作者单位： | 怀化学院,化学系,湖南,怀化,418008 |
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| 基金项目： | 湖南省教育厅资助课题 |
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| 摘 要： | 应用MM+分子力学法对24个CCK受体拮抗剂类似物进行结构优化,然后应用量子化学AM1法计算了24个CCK受体拮抗剂类似物的部分量化参数,并通过逐步回归分析方法建立了量化指数与CCK受体拮抗剂活性之间的定量相关模型,取得了良好的结果,其模型相关系数为R=0.886;继以留一法(Leave-one-out,LOO)进行交互检验,复相关系数为R2cv=0.539,说明定量相关模型具有良好的稳定性和预测能力.发现CCK受体拮抗剂的活性部位主要在分子的A、B环及其支链C21和N20上.
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| 关 键 词： | MM+ AM1 CCK受体拮抗剂类似物 定量结构活性相关 |
Structural Characterization of the CCK Receptor Antagonist through Quantum Chemical Indexes and Activity Prediction by QSRA |
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| LIN Hong-wei,LOU Cheng.Structural Characterization of the CCK Receptor Antagonist through Quantum Chemical Indexes and Activity Prediction by QSRA[J].Journal of Huaihua University,2010,29(5):55-57. |
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| Authors: | LIN Hong-wei LOU Cheng |
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| Abstract: | The QSAR of 24 CCK receptor antagonists was studied using the MM+ geometry optimization and AM1 quantum chemical indexes.A reasonable quantitative relationship model was achieved with a high correlation coefficient(R=0.886)by a stepwise multiple regression(SMR)for the prediction of the CCK receptor antagonist.The performance of the model was tested through cross-validation by the leave-one out procedure(LOO)and satisfactory results were obtained(R2=0.539),which shows the estimation stability and prediction of the model based on the quantum chemical indexes. |
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| Keywords: | MM+ AM1 |
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