化学学报 ›› 2011, Vol. 69 ›› Issue (08): 1007-1010. 上一篇    下一篇

研究论文

大麻素受体CB1三维结构的同源模建及其对接研究

涂国刚,李少华*   

  1. (南昌大学药学系药物化学教研室 南昌 330006)
  • 收稿日期:2010-09-16 修回日期:2010-12-09 出版日期:2011-04-28 发布日期:2010-12-20
  • 通讯作者: 李少华 E-mail:tugg188@yahoo.com.cn

Homology Modeling and Docking Studies of Cannabinoid Receptor CB1

TU Guo-Gang, LI Shao-Hua   

  1. (Department of Medicinal Chemistry, School of Pharmaceutical Science, Nanchang University, Nanchang 330006)
  • Received:2010-09-16 Revised:2010-12-09 Online:2011-04-28 Published:2010-12-20

大麻素CB1受体属于G蛋白偶联受体. 以牛视紫红质的晶体结构为模板, 利用同源模建法对CB1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了修正和优化. 在此基础上, 分析了活性位点的组成和结构, 研究了拮抗剂利莫那班与CB1受体的对接, 明确了CB1受体与利莫那班结合时起重要作用的氨基酸残基. 发现利莫那班与CB1受体残基Lys192形成氢键相互作用是CB1受体拮抗剂的重要分子作用基础.

关键词: CB1受体, 利莫那班, 同源模建, 分子对接

CB1 receptor belongs to G protein-coupled receptor. Using bovine rhodopsin as structural template, the 3D structure of CB1 receptor was built by homology modeling, and refined using molecular dynamics method. On the basis of the modeling, the components and structure of active site in CB1 receptor were analyzed, and the docking of rimonabant with CB1 receptor was investigated. The binding pattern revealed important residues that interacted with the rimonabant. The hydrogen bonding interaction between Lys192 and rimonabant is crucial for CB1 receptor antagonist.

Key words: CB1 receptor, rimonabant, homology modeling, molecular docking

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