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学科主题: 药学
题名:
Computational Identification of a New Binding Site in Influenza Virus Hemagglutinin for Membrane Fusion Inhibitors
作者: Sun, Lidan1; Tian, Feng1; Feng, Baosheng2; Liu, Zhenming1; Zhang, Liangren1; Pei, Jianfeng3
关键词: binding site ; drug resistance ; hemagglutinin ; influenza virus ; membrane fusion inhibitors
刊名: CHEMICAL BIOLOGY & DRUG DESIGN
发表日期: 2013-09-01
DOI: 10.1111/cbdd.12156
卷: 82, 期:3, 页:267-274
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology
类目[WOS]: Biochemistry & Molecular Biology ; Chemistry, Medicinal
研究领域[WOS]: Biochemistry & Molecular Biology ; Pharmacology & Pharmacy
关键词[WOS]: A VIRUS ; VIRAL FUSION ; DESIGN ; DERIVATIVES ; RESISTANCE ; MECHANISM ; PROTEINS ; ORIGIN ; ENTRY ; PH
英文摘要:

The influenza virus hemagglutinin is a potential drug target for antivirus treatment. A variety of membrane fusion inhibitors targeting hemagglutinin have been discovered, but the binding sites and modes, important for understanding membrane fusion and rational drug design, have not yet been elucidated. In this article, we investigated the possible hemagglutinin binding sites for the current membrane fusion inhibitors. Four possible binding pockets (Pocket A, B, C, and D) at the stalk region of hemagglutinin were detected and defined using the CAVITY program. Most of the current membrane fusion inhibitors were reported to bind to Pocket C by amino acid mutation experiments and molecular modeling simulation. However, our binding site prediction suggested that Pocket A is the best ligand binding site other than Pocket C. Using a specific computational protocol combining molecular docking, three-dimensional QSAR, and receptor mimicking, we further found that Pocket A is the putative binding site for a series of membrane fusion inhibitors (1-phenyl-cycloalkane carbamides). This is further proven by the antiviral spectrum of the inhibitors. This protocol for the identification of ligand binding sites in influenza hemagglutinin is also applicable for the analysis of other protein targets with no explicit binding information.

语种: 英语
所属项目编号: 81273436 ; 90913021 ; 91213302 ; 2012AA020301 ; 2012AA020308
项目资助者: National Natural Science Foundation of China ; Ministry of Science and Technology of China
WOS记录号: WOS:000323376300004
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内容类型: 期刊论文
URI标识: http://ir.bjmu.edu.cn/handle/400002259/53400
Appears in Collections:北京大学药学院_期刊论文

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作者单位: 1.Peking Univ, State Key Lab Nat & Biomimet Drugs, Sch Pharmaceut Sci, Beijing 100191, Peoples R China
2.Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
3.Peking Univ, Ctr Quantitat Biol, AAIS, Beijing 100871, Peoples R China

Recommended Citation:
Sun, Lidan,Tian, Feng,Feng, Baosheng,et al. Computational Identification of a New Binding Site in Influenza Virus Hemagglutinin for Membrane Fusion Inhibitors[J]. CHEMICAL BIOLOGY & DRUG DESIGN,2013,82(3):267-274.
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