DICP OpenIR
Subject Area物理化学
Molecular Recognition of Human Angiotensin-Coverting Enzyme I (hACE I) and Different Inhibitors
Chu, Huiying1; Min, Hanyi2,3; Zhang, Mingbo4; Shen, Hujun1; Li, Guohui1; Hanyi Min; Li GH(李国辉)
KeywordAce Different Conformations Binding Mode Interaction Energy
Source PublicationCURRENT TOPICS IN MEDICINAL CHEMISTRY
2013-05-01
Volume13Issue:10Pages:1211-1221
Indexed BySCI
Cooperation Status
SubtypeReview
Department11
Funding Project1106
Contribution Rank待补充
WOS HeadingsScience & Technology ; Life Sciences & Biomedicine
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
WOS SubjectChemistry, Medicinal
WOS Research AreaPharmacology & Pharmacy
WOS KeywordINFLUENZA-A VIRUS ; CONVERTING-ENZYME ; BIOLOGICAL FUNCTIONS ; DRUG-RESISTANCE ; COLLECTIVE MOTION ; M2 CHANNEL ; PEPTIDES ; ACE ; MECHANISM ; DOMAIN
AbstractThe 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.
Language英语
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
URL查看原文
WOS IDWOS:000319974500008
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/119628
Collection中国科学院大连化学物理研究所
Corresponding AuthorHanyi Min; Li GH(李国辉)
Affiliation1.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
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.,...&李国辉.(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.
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