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用分子对接和三维全息原子场作用矢量方法对36个来曲唑类衍生物和34个阿那曲唑类衍生物与芳香化酶的作用模式进行了研究,建立了三维定量构效关系模型,并在分子水平上阐述了其结合机制.运用多元线性回归(MLR)建模,同时采用内部及外部双重验证的办法对所得模型稳定性能进行深入分析和检验.MLR建模的复相关系数(Rcum)、留一法交互校验复相关系数(QCV)和外部样本校验复相关系数(Qext)分别为0.863,0.782,0.796和0.931,0.825和0.641.预测模型具有良好的稳定性和预测能力.采用AutoDock4.2软件对药物与受体之间的结合方式进行了研究.运用这些信息能为进一步设计合成强效芳香化酶抑制剂,或筛选潜在的具有更强抑制活性的天然化合物提供帮助.
The mode of action of 36 letrozole derivatives and 34 anastrozole derivatives with aromatase was studied by molecular docking and three-dimensional holographic atom field interaction vector method, and a three-dimensional quantitative structure-activity relationship model was established. At the molecular level, its binding mechanism was described.Multiple linear regression (MLR) modeling was used to analyze and test the stability of the obtained model with both internal and external validation methods.The complex correlation coefficient (Rcum) (QCe) and Qext (0.863, 0.782, 0.796, 0.931, 0.825 and 0.641, respectively) for the one-sample and one-sample cross validation were also obtained. The prediction model has good stability and predictive ability. The AutoDock 4.2 software examines the drug-receptor binding patterns and uses this information to assist in the design of further potent aromatase inhibitors or to screen for potentially more natural compounds with more inhibitory activity.