CCK1受体的同源模拟和分子对接研究

采用同源建模法对CCK1受体的三维结构进行了模拟，并采用分子动力学方法对模型进行修正和优化，再采用与训练集激动剂和拮抗剂分子对接的方法分别得到激动状态和拮抗状态CCK1受体的三维结构模型。得到的模型使用DOCK对接软件对训练集中的分子进行对接，所得结果与其实际活性拟合度较好，说明我们建立的激动和拮抗状态下的CCK1受体的三维结构模型比较合理，可以作为化合物虚拟筛选的模型对新化合物进行虚拟筛选。

Homology Modeling and Molecular Docking on CCK1 Receptor

The three-dimensional structure models of CCK1 receptor was built by homology method, and then refined using molecular dynamics method. The optimazation of the models into “agonist-bound” and “antagonist-bound” were using training set compounds docking for CCK1 receptor models, respectively. Agonists’ test set was docked into “agonist-bound” model and antagonists’ test set was docked into “antagonist-bound” model using DOCK program. There was a good linear relationship between dock scores and the experiment affinities. Such works highlighted the rational structures for “agonist-bound” and “antagonist-bound” CCK1 receptor models, which can be used for vitual screening to discover more potent compounds.