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QSAR Analysis of Human Adenosine A(3) Receptor Antagonists
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
2012-06-01
DOI10.3866/PKU.WHXB201203272
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
WOS记录号WOS:000305035700032
项目编号20972010 ; 20090001120049
资助机构National Natural Science Foundation of China ; Ministry of Education of China
引用统计
被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.bjmu.edu.cn/handle/400002259/66972
专题北京大学药学院_药物化学系
北京大学药学院
北京大学药学院_天然药物与仿生药物国家重点实验室
作者单位Peking Univ, State Key Lab Nat & Biomimet Drugs, Sch Pharmaceut Sci, Beijing 100191, Peoples R China
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GB/T 7714
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.
APA Qiao Kang,Zeng Ling-Xiao,Jin Hong-Wei,Liu Zhen-Ming,&Zhang Liang-Ren.(2012).QSAR Analysis of Human Adenosine A(3) Receptor Antagonists.ACTA PHYSICO-CHIMICA SINICA,28(6),1509-1519.
MLA Qiao Kang,et al."QSAR Analysis of Human Adenosine A(3) Receptor Antagonists".ACTA PHYSICO-CHIMICA SINICA 28.6(2012):1509-1519.
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