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学科主题: 物理化学
题名: Molecular Recognition of Human Angiotensin-Coverting Enzyme I (hACE I) and Different Inhibitors
作者: Chu, Huiying1;  Min, Hanyi2, 3;  Zhang, Mingbo4;  Shen, Hujun1;  Li, Guohui1
通讯作者: Hanyi Min ;  李国辉
关键词: ACE ;  different conformations ;  binding mode ;  interaction energy
刊名: CURRENT TOPICS IN MEDICINAL CHEMISTRY
发表日期: 2013-05-01
卷: 13, 期:10, 页:1211-1221
收录类别: SCI
合作性质: 
文章类型: Review
部门归属: 11
项目归属: 1106
产权排名: 待补充
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine
类目[WOS]: Chemistry, Medicinal
资助者: 1,1
研究领域[WOS]: Pharmacology & Pharmacy
英文摘要: The human angiontensin-converting enzyme I (hACEI) is a zinc metalloproteinase that hydrolytically cleaves a C-terminal dipeptide from a wide range of peptide substrates, and it plays an important role in regulating blood pressure. MD simulations and interaction energy calculations for docking and crystal structures were performed to investigate the correct conformation of the ACE with enalaprilat and nanopepetide. The analysis of root-mean-squrared fluctuation (RMSF), which is usually applied to measure the mobility and flexibility of the proteins, and dynamic correlation of residues show that the fluctuation pattern of the each two structure of the same ligand is almost the same mode. Hydrogen bond analysis shows that the correct crystal conformation is more stable than a wrong docking conformation. In addition, we are demonstrating that calculating interaction energy between protein and its ligands is an accurate and efficient way to select the correct conformation from docking conformations.
关键词[WOS]: INFLUENZA-A VIRUS ;  CONVERTING-ENZYME ;  BIOLOGICAL FUNCTIONS ;  DRUG-RESISTANCE ;  COLLECTIVE MOTION ;  M2 CHANNEL ;  PEPTIDES ;  ACE ;  MECHANISM ;  DOMAIN
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000319974500008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119628
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Lab Mol Modeling & Design, Dalian, Liaoning Provin, Peoples R China
2.Chinese Acad Med Sci, Peking Union Med Coll Hosp, Dept Ophthalmol, Beijing 100730, Peoples R China
3.Peking Union Med Coll, Beijing 100730, Peoples R China
4.Liaoning Univ Tradit Chinese Med, Coll Pharm, Dalian 116600, Liaoning Provin, Peoples R China

Recommended Citation:
Chu, Huiying,Min, Hanyi,Zhang, Mingbo,et al. Molecular Recognition of Human Angiotensin-Coverting Enzyme I (hACE I) and Different Inhibitors[J]. CURRENT TOPICS IN MEDICINAL CHEMISTRY,2013,13(10):1211-1221.
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