高级检索

二氢嘧啶酮类α1A-肾上腺素受体拮抗剂的比较分子力场分析

Comparative molecular field analysis of dihydropyrimidinone α1A-adrenocepter antagonists

  • 摘要: 采用比较分子力场分析(CoMFA)构建了二氢嘧啶酮类α1A-肾上腺素受体拮抗剂的三维定量构效关系模型。交叉验证相关系数(q2)、非交叉验证相关系数(r2)和标准偏差(SEE)分别为0.604、0.987和0.105,研究结果显示静电场对活性的影响大于立体场。所构建的模型具有一定的预测能力,可用于指导设计新的二氢嘧啶酮类α1A-肾上腺素受体拮抗剂,为该类化合物的结构优化提供理论依据。

     

    Abstract: For a series of dihydropyrimidinone compounds,a three-dimensional quantitative-structure activity relationship(3D-QSAR) model was established using comparative molecular field analysis(CoMFA),with cross-checking and non-cross-checking regression coefficients,q2 and r2,of 0.604 and 0.987,respectively,and standard deviation(SEE) of 0.105.This model indicates that the electrostatic field factor is more important than the steric one and provides valuable predictive information for designing new α1A-adrenocepter antagonists.

     

/

返回文章
返回