Plakilactones from the marine sponge Plakinastrella mamillaris. Discovery of a new class of marine ligands of peroxisome proliferator-activated receptor γ

J Med Chem. 2012 Oct 11;55(19):8303-17. doi: 10.1021/jm300911g. Epub 2012 Sep 19.

Abstract

In this paper we report the isolation and the molecular characterization of a new class of PPARγ ligands from the marine environment. Biochemical characterization of a library of 13 oxygenated polyketides isolated from the marine sponge Plakinastrella mamillaris allowed the discovery of gracilioether B and plakilactone C as selective PPARγ ligands in transactivation assays. Both agents covalently bind to the PPARγ ligand binding domain through a Michael addition reaction involving a protein cysteine residue and the α,β-unsaturated ketone in their side chains. Additionally, gracilioether C is a noncovalent agonist for PPARγ, and methyl esters 1 and 2 are noncovalent antagonists. Structural requirements for the interaction of these agents within the PPARγ ligand binding domain were obtained by docking analysis. Gracilioether B and plakilactone C regulate the expression of PPARγ-dependent genes in the liver and inhibit the generation of inflammatory mediators by macrophages.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • 4-Butyrolactone / analogs & derivatives*
  • 4-Butyrolactone / chemistry
  • 4-Butyrolactone / isolation & purification
  • 4-Butyrolactone / pharmacology
  • Animals
  • Aquatic Organisms
  • Binding Sites
  • Furans / chemistry*
  • Furans / isolation & purification
  • Furans / pharmacology
  • Hep G2 Cells
  • Humans
  • Magnetic Resonance Spectroscopy
  • Molecular Docking Simulation
  • Molecular Dynamics Simulation
  • PPAR gamma / agonists
  • PPAR gamma / antagonists & inhibitors
  • PPAR gamma / metabolism*
  • Polyketides / chemistry*
  • Polyketides / isolation & purification
  • Polyketides / pharmacology
  • Porifera / chemistry*
  • Protein Structure, Tertiary
  • Sesquiterpenes / chemistry*
  • Sesquiterpenes / isolation & purification
  • Sesquiterpenes / pharmacology
  • Stereoisomerism
  • Structure-Activity Relationship
  • Transcriptional Activation

Substances

  • Furans
  • PPAR gamma
  • Polyketides
  • Sesquiterpenes
  • gracilioether B
  • plakilactone C
  • 4-Butyrolactone