促肾上腺皮质激素释放激素1型受体拮抗剂CP154,526潜在靶点预测研究  

Prediction of potential targets for N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl) pyrrolo[2,3-d]pyrimidin-4-amine(CP154,526) the corticotropin releasing factor receptor 1 antagonist

作　　者：陈少军[1] 郭章华[1] 

机构地区：[1]浙江医药高等专科学校中药学院,宁波315000

出　　处：《中国临床药理学杂志》2016年第9期827-830,共4页The Chinese Journal of Clinical Pharmacology

基　　金：浙江省中医药科技计划基金资助项目(2014ZB110)

摘　　要：目的虚拟筛选促肾上腺皮质激素释放激素1型受体拮抗剂(CP154,526)的潜在作用靶点。方法本研究以CP154,526为研究对象,以PharmMapper服务器为工具,采用反向分子对接法筛选它的潜在靶点,并采用PyRx 0.8软件中Autodock vina进行正向分子对接验证。结果靶蛋白转甲状腺素蛋白(TTR)与CP154,526的打分排前,它们的药效团分子特征一致。CP154,526与TTR的核心氨基酸有相互作用。结论 TTR可能是CP154,526的作用靶蛋白之一。Objective To virtual screen the potential targets of small molecular compounds N- butyl- N- ethyl- 2,5- dimethyl- 7-（ 2,4,6- trimethylphenyl） pyrrolo[2,3- d]pyrimidin- 4- amine（CP154,526）,a selective antagonist of corticotropin releasing factor receptor type1. Methods The potential targets of CP154,526 were predicted by Pharm Mapper,a reverse docking server. Then the outcome was checked by molecular docking soft Autodock vina in PyRx0. 8. Results Transthyretin（ TTR） was the top disease- related target of CP154,526,and its pharmacophore model matched well with the molecular features of the small compound by Pharm Mapper. Furthermore,the CP154,526- TTR complex was also matched according to ligand- protein interactions by docking. Conclusion TTR may be a potential target of CP154,526.

关 键 词：促肾上腺皮质激素释放激素1型受体 靶蛋白转甲状腺素蛋白 反向分子对接 N-butyl-N-ethyl-2 5-dimethyl-7-(2 4 6-trimethylphenyl)pyrrolo[2 3-d]pyrimidin-4-amine(CP154 526) 

分 类 号：R977.11[医药卫生—药品]