Molecular dynamics simulations and 2D-NOESY spectroscopy studied on conformational features of ACE-inhibitory tripeptide Gly-Glu-Phe in aqueous and DMSO solutions

被引：9

作者：

Qi, Chunyan ^{[1
]}

Zhang, Rong ^{[1
]}

Jia, Kun ^{[1
]}

Lei, Yu ^{[1
]}

Wu, Wenjuan ^{[1
]}

机构：

[1] Guangdong Pharmaceut Univ, Sch Pharm, Phys Chem Lab, Guangzhou 510006, Guangdong, Peoples R China

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2016年 / 224卷

基金：

中国国家自然科学基金;

关键词：

Molecular dynamics simulations; ACE-inhibitory tripeptide; 2D-NOESY; Aqueous solution; DMSO solution; MD SIMULATIONS; PEPTIDES; SEQUENCE; QSAR;

D O I：

10.1016/j.molliq.2016.10.107

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Molecular dynamics simulations and 2D-NOESY spectroscopy were applied to study the conformations and hydrogen-bonding interactions of ACE-inhibitory tripeptide Gly-Glu-Phe (GEF) in aqueous and DMSO solutions. The properties of GEF in simulations were characterized by intramolecular distance, root-mean-square deviation, solvent-accessible surface, and radius of gyration. Interestingly, the GEF molecule showed different behavior in different solvents. In aqueous solution, the GEF was highly flexible, and it could quickly convert from extended state to folded state. However, in DMSO solution, the extended conformations were hardly observed. The GEF molecule preferred extended state in aqueous compared to DMSO solution, which was confirmed by 2D-NOESY. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：1233 / 1241

页数：9

共 32 条

[1] FORCE-FIELD PARAMETRIZATION BY WEAK-COUPLING - REENGINEERING SPC WATER [J].

BERWEGER, CD ;

VANGUNSTEREN, WF ;

MULLERPLATHE, F .

CHEMICAL PHYSICS LETTERS, 1995, 232 (5-6) :429-436

[2] QM/MM Study and MD Simulations on the Hypertension Regulator Angiotensin-Converting Enzyme [J].

Bras, Natercia F. ;

Fernandes, Pedro A. ;

Ramos, Maria J. .

ACS CATALYSIS, 2014, 4 (08) :2587-2597

[3] ANALYTICAL MOLECULAR-SURFACE CALCULATION [J].

CONNOLLY, ML .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1983, 16 (OCT) :548-558

[4] Sequence Characterization of cDNA Sequence of Encoding of an Antimicrobial Peptide With No Disulfide Bridge from the Iranian Mesobuthus Eupeus Venomous Glands [J].

Farajzadeh-Sheikh, Ahmad ;

Jolodar, Abbas ;

Ghaemmaghami, Shamsedin .

IRANIAN RED CRESCENT MEDICAL JOURNAL, 2013, 15 (01) :36-41

[5]

Fujita H, 2000, J FOOD SCI, V65, P564, DOI 10.1111/j.1365-2621.2000.tb16049.x

[6]

Huang GD, 2014, CHINESE J STRUC CHEM, V33, P1741

[7] Conformations and interactions of ACE inhibitor tripeptide in aqueous and DMSO solution by all-atom MD simulations and 2D-NMR spectra [J].

Huang, Guodong ;

Zhang, Rong ;

Zeng, Wei ;

Chen, Lin ;

Wu, Wenjuan .

JOURNAL OF MOLECULAR LIQUIDS, 2015, 206 :75-81

[8] Mitochondria-Targeted Antioxidant Peptide SS31 Protects the Retinas of Diabetic Rats [J].

Huang, J. ;

Li, X. ;

Li, M. ;

Li, J. ;

Xiao, W. ;

Ma, W. ;

Chen, X. ;

Liang, X. ;

Tang, S. ;

Luo, Y. .

CURRENT MOLECULAR MEDICINE, 2013, 13 (06) :935-945

[9] Screening milk-derived antihypertensive peptides using quantitative structure activity relationship (QSAR) modelling and in vitro/in vivo studies on their bioactivity [J].

Jing, Pu ;

Qian, Bingjun ;

He, Yawen ;

Zhao, Xin ;

Zhang, Jianhua ;

Zhao, Daxian ;

Lv, Yingfang ;

Deng, Yun .

INTERNATIONAL DAIRY JOURNAL, 2014, 35 (01) :95-101

[10] Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids [J].

Jorgensen, WL ;

Maxwell, DS ;

TiradoRives, J .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (45) :11225-11236

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