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学科主题: 药学
题名:
QSAR Analysis of Human Adenosine A(3) Receptor Antagonists
作者: Qiao Kang; Zeng Ling-Xiao; Jin Hong-Wei; Liu Zhen-Ming; Zhang Liang-Ren
关键词: Pharmacophore modeling ; Homology modeling ; Molecular docking ; Virtual screening ; Human adenosine A(3) receptor ; Antagonists
刊名: ACTA PHYSICO-CHIMICA SINICA
发表日期: 2012-06-01
DOI: 10.3866/PKU.WHXB201203272
卷: 28, 期:6, 页:1509-1519
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]: PHARMACOPHORE MODEL ; MOLECULAR DOCKING ; POTENT ; DERIVATIVES ; INHIBITORS ; CONSTRUCTION ; VALIDATION ; A(1) ; RAT
英文摘要:

Ligand-based and receptor-based methods were implemented together to investigate the binding modes of human adenosine A(3) antagonists. First, pharmacophore models were developed using the HypoGen program with a training set of 18 diverse human adenosine A(3) receptor antagonists from literature. Meanwhile, the three-dimensional structure of A(3) receptor was modeled by homology modeling and molecular dynamics, and validated by PROCHECK. Molecular docking was conducted further to investigate receptor-ligand interactions. The pharmacophore model and homology models of A(3) receptor matched well, allowing some important information to be obtained. One of the new pharmacophore models was used to screen the MDL drug database report (MDDR) including about 120000 compounds. As a result, eight candidate compounds that can be used for biological evaluation were discovered. These findings are important for the development and discovery of novel selective A(3) antagonists and antiasthmatic compounds.

语种: 中文
所属项目编号: 20972010 ; 20090001120049
项目资助者: National Natural Science Foundation of China ; Ministry of Education of China
WOS记录号: WOS:000305035700032
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.bjmu.edu.cn/handle/400002259/66972
Appears in Collections:北京大学药学院_期刊论文

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

Recommended Citation:
Qiao Kang,Zeng Ling-Xiao,Jin Hong-Wei,et al. QSAR Analysis of Human Adenosine A(3) Receptor Antagonists[J]. ACTA PHYSICO-CHIMICA SINICA,2012,28(6):1509-1519.
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