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Int. J. Mol. Sci. 2014, 15(9), 15475-15502; doi:10.3390/ijms150915475

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

Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), Dalian University of Technology, Dalian 116024, China
State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, China
Laboratory of Pharmaceutical Resource Discovery, Dalian Institute of Chemical Physics, Graduate School of the Chinese Academy of Sciences, Dalian 116023, China
Author to whom correspondence should be addressed.
Received: 22 May 2014 / Revised: 30 June 2014 / Accepted: 19 August 2014 / Published: 1 September 2014
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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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 (Q2) = 0.509, non-cross-validated correlation coefficient (R2ncv) = 0.841 and the predicted correlation coefficient (R2pred) = 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. View Full-Text
Keywords: MCHR1; 3D-QSAR; molecular docking; MD simulation MCHR1; 3D-QSAR; molecular docking; MD simulation

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Wu, M.; Li, Y.; Fu, X.; Wang, J.; Zhang, S.; Yang, L. Profiling the Interaction Mechanism of Quinoline/Quinazoline Derivatives as MCHR1 Antagonists: An in Silico Method. Int. J. Mol. Sci. 2014, 15, 15475-15502.

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