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

作　　者：李顺来[1] 陆成虎 杜洪光[1] 

机构地区：[1]北京化工大学理学院,北京100029

出　　处：《北京化工大学学报（自然科学版）》2017年第4期8-13,共6页Journal of Beijing University of Chemical Technology(Natural Science Edition)

基　　金：国家自然科学基金(21272022)

摘　　要：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.

关 键 词：嘌呤核苷 抗血小板凝集 三维定量构效关系(3D-QSAR) 自组织分子场分析(SOMFA) 

分 类 号：TQ015.9[化学工程]