【摘要】 采用比较分子力场 (CoMFA)分析法和比较分子相似性指标场 (CoMSIA)分析法 ,进行偏最小二乘法 (PLS)分析 ,建立了地棘蛙素类化合物的三维构效模型 .通过验证 ,说明该系列化合物分子立体场、静电场、氢键场和疏水场的分布与生物活性之间有良好的相关性 .用模型预测同系列测试集分子 ,结果与实验值偏差较小 .预测结果表明 ,该力场模型有一定的预测能力 .并得出了新的药效团定义模型 ,可用来指导设计新的地棘蛙素类化合物烟碱型乙酰胆碱配体 .更多还原

【Abstract】 Using comparative molecular fields analysis(CoMFA) and comparative molecular similarity indices analysis(CoMSIA),setting the partial least squares (PLS) and developing several 3D QSAR model of analogues of epibatidine, the two of these models are better and analyzed. The succeeded validation indicates that the model is effective and high predictive. The activity of the epibatidine analogues is relevant with steric electronic hydrogen bond and hydrophobic field. The results of prediction indicate that the 3D model have a good prediction. A novel pharmacophoric model is drawn a conclusion.更多还原