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应用分子力学法MM_+和半经验量子化学AM1法几何全优化得到29个17α取代雌二醇衍生物的优势构象,再利用量子化学法和分子图形学技术获得相应优势构象的电子结构参数和几何结构参数,采用多元线性回归分析研究17α取代雌二醇衍生物与雌激素受体结合活性(relative binding affinities)的定量构效关系。结果表明17α取代雌二醇衍生物与雌激素受体结合活性和分子键合能(BE)、17号碳原子的净电荷(Q)及7号和8号碳原子间键长的相关性较好,成功地建立了29个17α取代雌二醇衍生物的构效关系式,所建回归方程的复相关系数R~2及去一法交互检验相关系数R_(CV)~2分别为0.890和0.712。
The optimal conformations of 29 17α-substituted estradiol derivatives were obtained by using the molecular mechanics method MM_ + and the semi-empirical quantum chemistry AM1 method. The electronic structure parameters and geometries of the corresponding predominant conformations were obtained by quantum chemical method and molecular graph technique The structure-activity relationship of 17α-substituted estradiol derivatives with estrogen receptor binding activity was studied by multivariate linear regression analysis. The results showed that the correlation between the 17α-substituted estradiol derivatives and the estrogen receptor binding activity and the molecular bond energy (BE), the net charge (Q) of 17th carbon atom and the bond length between carbon atoms 7 and 8 The structure-activity relationship of 29 derivatives of 17α-substituted estradiol has been established successfully. The correlation coefficient R ~ 2 and the correlation coefficient R_ (CV) ~ 2 of regression equation are 0.890 and 0.712.