一类新型6-烷氨基-2-烷硫基嘌呤核苷衍生物抗血小板凝集的3D-QSAR研究

3D-QSAR analysis of a series of novel 6-alkylamino-2-alkylthio adenosine derivatives with antiplatelet aggregation activity

通过自组织分子场分析(SOMFA)方法,对20个具有测试活性的2-烷硫基-6-烷氨基嘌呤核苷衍生物进行三维定量构效关系(3D-QSAR)研究,得到预测能力最佳的SOMFA模型,其中交叉验证系数r2cv=0.801,非交叉验证系数r2=0.807,统计方差比F=75.281,标准方差s=0.130。同时,通过对该模型的立体场和静电场三维网格图进行分析,能够较清晰直观地为设计新型的高活性抗血小板药物分子提供理论指导。

Twenty 6-alkylamino-2-alkylthio adenosine derivatives with tested antiplatelet aggregation activity were subjected to a self-organized molecular field analysis（ SOMFA）,and a three-dimensional-quantitative structure-activity relationship（ 3D-QSAR） analysis. By using the multiple regression method,a best SOMFA model with good predictive functionality was generated with r2cv= 0. 801,r2= 0. 807,F = 75. 281,and s = 0. 130. Analyzing the 3D electrostatic and shape potential master grid of this model provides a useful clear and intuitive theoretical guide for designing new antiplatelet aggregation inhibitors.