3-取代4-氧-3H-咪唑并[5,1-d][1,2,3,5]四嗪-8-羧酸衍生物抗肿瘤活性的定量构效关系研究

目的:研究3-取代4-氧-3H-咪唑并5,1-d]1,2,3,5]四嗪-8-羧酸衍生物分子结构与抗肿瘤活性的关系.方法:采用量子化学和分子力学方法计算分子结构参数,利用Cram-Schmidt正交化法筛选参数,利用偏最小二乘法建立QsAR模型.结果:建立合理的3-取代-4.氧-3H-咪唑并5,1-d]1,2,3,5]四嗪-8-羧酸衍生物抗肿瘤活性模型.结论:3-取代-4-氧-3H-咪唑并5,1-d]1,2,3,5]四嗪-8-羧酸衍生物抗肿瘤活性与分子油水分配系数LogP和8位取代基R1上的非氢原子净电荷Q1相关,研究结果可为同类抗肿瘤药物的分子设计提供参考.

Study of the relationship between the structural indexes and antitumor activities of 3-substitutied-4-oxo-3 H-imidazo-[5,1-d][1,2,3,5] tetrazine-8-carboxylic acid and its derivatives

Aim:to study the relationship between molecular indexes and anticancer activities of 3-substitutied-4-oxo-3H-imidazo-5,1-d] 1,2,3,5]tetrazine-8-carboxylic acid and its derivatives.Method:the molecular indexes were calculated by quantum chemistry and molecular mechanics methods,which were selected on the Cram-Schmidt orthogonalization method.In addition,the QSAR model was established by PLS.Result;the QSAR model was set up successfully.Conclusion:the anticancer activities are relative to the LgP and the ne...