Profiling the Interaction Mechanism of Quinoline/Quinazoline Derivatives as MCHR1 Antagonists: An in Silico Method

	Profiling the Interaction Mechanism of Quinoline/Quinazoline Derivatives as MCHR1 Antagonists: An in Silico Method
	Wu, Mingwei 1; Li, Yan 1; Fu, Xinmei 2; Wang, Jinghui 1; Zhang, Shuwei 1; Yang, Ling 3
刊名	international journal of molecular sciences
	2014-09-01
卷号	15 期号:9 页码:15475-15502
关键词	MCHR1 3D-QSAR molecular docking MD simulation
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000343109700036
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/145474]
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.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
推荐引用方式 GB/T 7714	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.