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Int. J. Mol. Sci. 2014, 15(5), 8743-8752; doi:10.3390/ijms15058743

Molecular Recognition of Agonist and Antagonist for Peroxisome Proliferator-Activated Receptor-α Studied by Molecular Dynamics Simulations

1
State Key Laboratory of Crystal Materials, Shandong University, 27 Shanda Nanlu, Jinan 250100, China
2
State Key Laboratory of Microbial Technology, Shandong University, 27 Shanda Nanlu, Jinan 250100, China
*
Authors to whom correspondence should be addressed.
Received: 19 January 2014 / Revised: 3 May 2014 / Accepted: 5 May 2014 / Published: 15 May 2014
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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Abstract

Peroxisome proliferator activated receptor-α (PPAR-α) is a ligand-activated transcription factor which plays important roles in lipid and glucose metabolism. The aim of this work is to find residues which selectively recognize PPAR-α agonists and antagonists. To achieve this aim, PPAR-α/13M and PPAR-α/471 complexes were subjected to perform molecular dynamics simulations. This research suggests that several key residues only participate in agonist recognition, while some other key residues only contribute to antagonist recognition. It is hoped that such work is useful for medicinal chemists to design novel PPAR-α agonists and antagonists. View Full-Text
Keywords: PPAR-α; molecular modeling; diabetes PPAR-α; molecular modeling; diabetes
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This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Liu, M.; Wang, L.; Zhao, X.; Sun, X. Molecular Recognition of Agonist and Antagonist for Peroxisome Proliferator-Activated Receptor-α Studied by Molecular Dynamics Simulations. Int. J. Mol. Sci. 2014, 15, 8743-8752.

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