酪氨酸激酶抑制剂的比较分子场分析

采用比较分子场分析(CoMFA)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.

Comparative Molecular Field Analysis of Tyrosine Kinase Inhibitors

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.