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Profiling the Interaction Mechanism of Quinoline/Quinazoline Derivatives as MCHR1 Antagonists: An in Silico Method
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
2014-09-01
DOI10.3390/ijms150915475
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
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
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.
语种英语
WOS记录号WOS:000343109700036
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被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145474
专题中国科学院大连化学物理研究所
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
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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.
APA Wu, Mingwei,Li, Yan,Fu, Xinmei,Wang, Jinghui,Zhang, Shuwei,&Yang, Ling.(2014).Profiling the Interaction Mechanism of Quinoline/Quinazoline Derivatives as MCHR1 Antagonists: An in Silico Method.INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,15(9),15475-15502.
MLA Wu, Mingwei,et al."Profiling the Interaction Mechanism of Quinoline/Quinazoline Derivatives as MCHR1 Antagonists: An in Silico Method".INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 15.9(2014):15475-15502.
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