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

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

  • Bioorg Med Chem. 2008 Nov 1;16(21):9498-510. doi: 10.1016/j.bmc.2008.09.045.
Giuseppe Fracchiolla 1,  Antonio Lavecchia,  Antonio Laghezza,  Luca Piemontese,  Raffaella Trisolini,  Giuseppe Carbonara,  Paolo Tortorella,  Ettore Novellino,  Fulvio Loiodice
Affiliations

Affiliation

  • 1 Dipartimento Farmaco-Chimico, Università degli Studi di Bari, via Orabona 4, 70126 Bari, Italy.
PMID: 18835719 DOI: 10.1016/j.bmc.2008.09.045
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.

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