酪氨酸激酶抑制剂的比较分子场分析  

Comparative Molecular Field Analysis of Tyrosine Kinase Inhibitors

作　　者：彭涛[1] 裴剑锋[1] 周家驹[1] 

机构地区：[1]中国科学院过程工程研究所,北京100080

出　　处：《高等学校化学学报》2003年第6期1076-1079,共4页Chemical Journal of Chinese Universities

基　　金：国家重点基础研究发展规划项目 (批准号 :19980 5 1115 )资助

摘　　要：采用比较分子场分析 (Co MFA)方法研究了一组嘧啶类衍生物酪氨酸激酶抑制剂活性与结构的关系 .所得模型不仅能够很好地预报训练集中的化合物的活性 ,而且还可以准确地预报预报集中的化合物活性 .通过分析分子场等值面图在空间的分布 ,可以观察到叠加分子周围的立体和静电特征对化合物活性的影响 .Three-dimensional structure-activity relationships of some tyrosine kinase inhibitors were studied by using CoMFA technique. The model can not only be used to predict the compounds in the training set but also the compounds in the test set. The CoMFA contour plots were used to identify several key features including steric and electrostatic fields, which were valuable for us to get insight into the potential mechanism of the intermolecular interactions between inhibitor and the receptor. Suitable steric and electrostatic effects are required for a higher activity.

关 键 词：酪氨酸激酶抑制剂 比较分子场分析 嘧啶类衍生物 活性 结构 三维定量构效关系 药物设计 

分 类 号：R914.2[医药卫生—药物化学] R962[医药卫生—药学]