Acta Chimica Sinica ›› 2008, Vol. 66 ›› Issue (1): 97-102. Previous Articles     Next Articles

Original Articles

CCK1受体的同源模拟和分子对接研究

何谷1,黄文才2,郭丽*,1   

  1. (1四川大学华西药学院药物化学系靶向药物教育部重点实验室 成都 610041)
    (2 四川大学化工学院 成都 610065)
  • 投稿日期:2006-11-01 修回日期:2007-03-06 发布日期:2008-01-14
  • 通讯作者: 郭丽

Homology Modeling and Molecular Docking on CCK1 Receptor

HE Gu1 HUANG Wen-Cai2 GUO Li*,1   

  1. (1 Key Laboratory of Drug-Targeting of Education Ministry and Department of Medicinal Chemistry, West China School of Pharmacy, Sichuan University, Chengdu 610041)
    (2 School of Chemical Engineering, Sichuan University, Chengdu 610065)
  • Received:2006-11-01 Revised:2007-03-06 Published:2008-01-14
  • Contact: GUO Li

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.

Key words: CCK1 receptor, agonist, antagonist, homology modeling, molecular docking