Molecular Recognition of Human Angiotensin-Coverting Enzyme I (hACE I) and Different Inhibitors

	Molecular Recognition of Human Angiotensin-Coverting Enzyme I (hACE I) and Different Inhibitors
	Chu, Huiying 1; Min, Hanyi 2,3; Zhang, Mingbo 4; Shen, Hujun 1; Li, Guohui 1
刊名	current topics in medicinal chemistry
	2013-05-01
卷号	13 期号:10 页码:1211-1221
关键词	ACE different conformations binding mode interaction energy
通讯作者	hanyi min ; 李国辉
产权排序	待补充
合作状况	英
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.
学科主题	物理化学
WOS标题词	science & technology ; life sciences & biomedicine
类目[WOS]	chemistry, medicinal
研究领域[WOS]	pharmacology & pharmacy
关键词[WOS]	influenza-a virus ; converting-enzyme ; biological functions ; drug-resistance ; collective motion ; m2 channel ; peptides ; ace ; mechanism ; domain
收录类别	SCI
资助信息	1，1
原文出处	1221
语种	英语
WOS记录号	WOS:000319974500008
公开日期	2014-09-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/119628]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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
推荐引用方式 GB/T 7714	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.
APA	Chu, Huiying,Min, Hanyi,Zhang, Mingbo,Shen, Hujun,&Li, Guohui.(2013).Molecular Recognition of Human Angiotensin-Coverting Enzyme I (hACE I) and Different Inhibitors.current topics in medicinal chemistry,13(10),1211-1221.
MLA	Chu, Huiying,et al."Molecular Recognition of Human Angiotensin-Coverting Enzyme I (hACE I) and Different Inhibitors".current topics in medicinal chemistry 13.10(2013):1211-1221.