摘要
利用比较分子力场分析(CoMFA)方法, 建立苯(氧)烷胺类α1-肾上腺素受体拮抗剂DDPH及其类似物的三维定量构效关系模型。交叉验证回归系数q2、非交叉验证回归系数r2和标准偏差SEE分别为0.457, 0.953, 0.208,研究结果显示立体场比静电场对活性的影响更大。所得模型具有一定的预测能力,可用来指导设计新的苯氧烷胺类α1-肾上腺素受体拮抗剂 ,并为以后进一步的工作提供依据。
For a series of phenoxyalkylamines 1-adrenocepter antagonist (DDPH and its analogues), a three- dimensional quantitative-structure activity relationship (3D-QSAR) model is established by using the compa- rative molecular field analysis (CoMFA), with the cross-checking and noncross-checking regression coeffi- cients, q2 and r2, of 0.457 and 0.953, respectively, and standard deviation SEE of 0.208. This model indicates that the steric field factor is more important than the electrostatic one and provides valuable predictive information for designing new 1-adrenocepter antagonist.
基金
863计划2002AA2Z3118资助
