应用量化参数研究CCK受体拮抗剂的结构与活性的相关性

Structural Characterization of the CCK Receptor Antagonist through Quantum Chemical Indexes and Activity Prediction by QSRA

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.

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.