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学科主题: 药学
题名:
Homology Modeling and Molecular Docking on Muscarinic M-1 Receptor
作者: Lue Wen; Lue Wei; Niu Yan; Lei Xiao-Ping
关键词: Molecular docking ; M-1 receptor ; Homology modeling ; Molecular dynamics
刊名: ACTA PHYSICO-CHIMICA SINICA
发表日期: 2009-07-01
DOI: 10.3866/PKU.WHXB20090805
卷: 25, 期:7, 页:1259-1266
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
关键词[WOS]: PROTEIN-COUPLED RECEPTORS ; ALZHEIMERS-DISEASE ; 1,2,5-THIADIAZOLE ANALOGS ; CONFORMATIONAL SWITCH ; AGONISTS ; DESIGN ; DYNAMICS ; CONSTRUCTION ; DERIVATIVES ; DATABASES
英文摘要:

Three-dimensional structure model of M-1 receptor was built through homology modeling. M receptor full agonist acetylcholine (ACh) and M-1 receptor selective agonist xanomeline were docked into the model protein to form receptor-ligand complexes. Those complexes together with a receptor protein were put into a phospholipid bilayer for a 10 ns molecular dynamics (MD) simulation. Numbers of known active molecules were scattered into randomly selected databases, and the ACh compounds were docked with a model protein and ranked by their docking scores. The best model protein with the highest enrichment factor (EF) was chosen. The EF of the top5% of the active molecules for the chosen M-1 protein receptor-xanomeline docking complex, the receptor-acetylcholine complex, and the non-complex were 8.0, 6.5, and 1.5, respectively. These results indicate that optimization of structures by MD simulation of M-1 selective ligand-receptor is reasonable for virtual screening. The optimized M-1 receptor protein structure can be used for virtual screening and for novel design to discover more potent compounds.

语种: 中文
所属项目编号: 30271538
项目资助者: National Natural Science Foundation of China
WOS记录号: WOS:000268081000003
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.bjmu.edu.cn/handle/400002259/60229
Appears in Collections:北京大学药学院_药物化学系_期刊论文

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作者单位: Peking Univ, Coll Pharm, Dept Med Chem, Beijing 100083, Peoples R China

Recommended Citation:
Lue Wen,Lue Wei,Niu Yan,et al. Homology Modeling and Molecular Docking on Muscarinic M-1 Receptor[J]. ACTA PHYSICO-CHIMICA SINICA,2009,25(7):1259-1266.
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