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Bioorg Med Chem. 2008 Nov 1;16(21):9498-510. doi: 10.1016/j.bmc.2008.09.045. Epub 2008 Sep 19.

Synthesis, biological evaluation, and molecular modeling investigation of chiral 2-(4-chloro-phenoxy)-3-phenyl-propanoic acid derivatives with PPARalpha and PPARgamma agonist activity.

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  • 1Dipartimento Farmaco-Chimico, Universit√† degli Studi di Bari, via Orabona 4, 70126 Bari, Italy.

Abstract

PPARs are ligand-activated transcription factors that govern lipid and glucose homeostasis and play a central role in cardiovascular disease, obesity, and diabetes. Herein, we present screening results for a series of chiral 2-(4-chloro-phenoxy)-3-phenyl-propanoic acid derivatives, some of which are potent PPARgamma agonists as well as PPARalpha agonists. To investigate the binding modes of the most interesting derivatives into the PPARalpha and PPARgamma binding clefts and evaluate their agonist activity, docking experiments, molecular dynamics simulations, and MM-PBSA analysis were performed.

PMID:
18835719
DOI:
10.1016/j.bmc.2008.09.045
[PubMed - indexed for MEDLINE]
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