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运用比较分子力场分析法（ＣｏＭＦＡ）对已知活性参数（ＩＣ_(５０)）的降压新药ＤＤＰＨ及其衍生物进行了三维定量构效关系研究．以ＤＤＰＨ单晶为模板，比较了不同的计算电荷的方法和网格设置对构建ＣｏＭＦＡ方程的影响．所得最佳模型的交叉验证相关系数（ｑ~２）为０．４８１，回归系数（Ｒ~２）和标准误差分别为０．９９７和０．１０２．研究结果显示立体场比静电场对活性的影响更大．该方程不仅可以帮助推测药物与受体的结合方式，还可以定量预测结构相近的类似物药效强度，并为设计、合成新的ａ；一肾上腺素受体拮抗剂提供了理论依据．
Three-dimensional quantitative structure-activity relationship studies were performed on the antihypertensive drugs DDPH and its derivatives with known activity parameters (IC 50) using comparative molecular force field analysis (CoMFA). Using DDPH single crystal as a template, different methods of calculating charge and grid settings were compared to construct the CoMFA equation. The correlation coefficient (q ~ 2) of the best model obtained was 0.481, the regression coefficient (R ~ 2) and standard error were 0.997 and 0.102, respectively. The results show that the three-dimensional field has greater influence on the activity than the electrostatic field. The equation not only helps to predict the binding mode of drugs and receptors, but also quantitatively predicts the potency of analogues with similar structures and provides a theoretical basis for the design and synthesis of new adrenoceptor antagonists.