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题名: Profiling the Interaction Mechanism of Quinoline/Quinazoline Derivatives as MCHR1 Antagonists: An in Silico Method
作者: Wu, Mingwei1;  Li, Yan1;  Fu, Xinmei2;  Wang, Jinghui1;  Zhang, Shuwei1;  Yang, Ling3
关键词: MCHR1 ;  3D-QSAR ;  molecular docking ;  MD simulation
刊名: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
发表日期: 2014-09-01
DOI: 10.3390/ijms150915475
卷: 15, 期:9, 页:15475-15502
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Melanin concentrating hormone receptor 1 (MCHR1), a crucial regulator of energy homeostasis involved in the control of feeding and energy metabolism, is a promising target for treatment of obesity. In the present work, the up-to-date largest set of 181 quinoline/quinazoline derivatives as MCHR1 antagonists was subjected to both ligand-and receptor-based three-dimensional quantitative structure-activity (3D-QSAR) analysis applying comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The optimal predictable CoMSIA model exhibited significant validity with the cross-validated correlation coefficient (Q(2)) = 0.509, non-cross-validated correlation coefficient (R-ncv(2)) = 0.841 and the predicted correlation coefficient (R-pred(2)) = 0.745. In addition, docking studies and molecular dynamics (MD) simulations were carried out for further elucidation of the binding modes of MCHR1 antagonists. MD simulations in both water and lipid bilayer systems were performed. We hope that the obtained models and information may help to provide an insight into the interaction mechanism of MCHR1 antagonists and facilitate the design and optimization of novel antagonists as anti-obesity agents.
关键词[WOS]: MELANIN-CONCENTRATING HORMONE ;  MOLECULAR-DYNAMICS SIMULATIONS ;  SIMILARITY INDEXES ANALYSIS ;  PROTEIN-COUPLED RECEPTOR ;  HORMONE-RECEPTOR-1 ANTAGONISTS ;  QUINAZOLINE DERIVATIVES ;  ANALYSIS COMSIA ;  FIELD ANALYSIS ;  DOCKING ;  OBESITY
语种: 英语
WOS记录号: WOS:000343109700036
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145474
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.Dalian Univ Technol, Key Lab Ind Ecol & Environm Engn MOE, Dalian 116024, Peoples R China
2.Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Grad Sch, Lab Pharmaceut Resource Discovery, Dalian 116023, Peoples R China

Recommended Citation:
Wu, Mingwei,Li, Yan,Fu, Xinmei,et al. Profiling the Interaction Mechanism of Quinoline/Quinazoline Derivatives as MCHR1 Antagonists: An in Silico Method[J]. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,2014,15(9):15475-15502.
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