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学科主题: 药学
题名:
Homology Modeling and Structure Validation of the Adenosine A(1) Receptor
作者: Ke Yan-Rong; Jin Hong-Wei; Liu Zhen-Ming; Zhang Liang-Ren
关键词: Molecular dynamics simulation ; Adenosine A(1) receptor ; Homology modeling ; GOLD ; Virtual screening
刊名: ACTA PHYSICO-CHIMICA SINICA
发表日期: 2010-10-01
DOI: 10.3866/PKU.WHXB20100916
卷: 26, 期:10, 页:2833-2839
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]: SITE-DIRECTED MUTAGENESIS ; MOLECULAR-DYNAMICS ; BINDING-SITE ; CRYSTAL-STRUCTURE ; LIGAND-BINDING ; DOCKING ; ANTAGONIST ; SELECTIVITY
英文摘要:

A three dimensional structure model of the adenosine A(1) receptor was built using homology modeling. The antagonist DPCPX was docked into the model protein to form a receptor-ligand complex. A molecular dynamics simulation over 5 ns was performed for this complex. We selected 12 protein structures, including the average structure obtained from the last 2 ns of the simulation and 11 frames extracted after equilibration for the study. A database comprising 52 active antagonists and 1000 decoys was then docked into the 12 protein models using DOCK, VINA, and GOLD software packages and these molecules were ranked by their docking scores. The best model protein with the highest enrichment factor (EF) and the largest area under the ROC (AU-ROC) was chosen for further study. The results from the enrichment factor at 10% of the ranked database (EF10) and AU-ROC calculations indicate that GOLD is the best virtual screening software for the adenosine A1 receptor. GOLD docking results suggest that optimized adenosine A(1) receptor protein structures, Favg and F5, can be used for virtual screening and for novel design to discover more potent antagonists.

语种: 中文
所属项目编号: 2009ZX09501-002
项目资助者: National S&amp ; T Major Project Foundation, China
WOS记录号: WOS:000282220200037
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.bjmu.edu.cn/handle/400002259/59220
Appears in Collections:北京大学药学院_期刊论文

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作者单位: Peking Univ, Hlth Sci Ctr, Sch Pharmaceut Sci, State Key Lab Nat & Biomimet Drugs, Beijing 100191, Peoples R China

Recommended Citation:
Ke Yan-Rong,Jin Hong-Wei,Liu Zhen-Ming,et al. Homology Modeling and Structure Validation of the Adenosine A(1) Receptor[J]. ACTA PHYSICO-CHIMICA SINICA,2010,26(10):2833-2839.
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