Oxygenated polyketides from Plakinastrella mamillaris as a new chemotype of PXR agonists

Mar Drugs. 2013 Jul 2;11(7):2314-27. doi: 10.3390/md11072314.

Abstract

Further purification of the apolar extracts of the sponge Plakinastrella mamillaris, afforded a new oxygenated polyketide named gracilioether K, together with the previously isolated gracilioethers E-G and gracilioethers I and J. The structure of the new compound has been elucidated by extensive NMR (1H and 13C, COSY, HSQC, HMBC, and ROESY) and ESI-MS analysis. With the exception of gracilioether F, all compounds are endowed with potent pregnane-X-receptor (PXR) agonistic activity and therefore represent a new chemotype of potential anti-inflammatory leads. Docking calculations suggested theoretical binding modes of the identified compounds, compatible with an agonistic activity on hPXR, and clarified the molecular basis of their biological activities.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Anti-Inflammatory Agents / chemistry
  • Anti-Inflammatory Agents / pharmacology
  • Biological Factors
  • Cell Line, Tumor
  • Hep G2 Cells
  • Humans
  • Molecular Structure
  • Polyketides / chemistry*
  • Polyketides / pharmacology*
  • Porifera / chemistry*
  • Pregnane X Receptor
  • Receptors, Steroid / agonists*

Substances

  • Anti-Inflammatory Agents
  • Biological Factors
  • Polyketides
  • Pregnane X Receptor
  • Receptors, Steroid