Oxygenated Polyketides from Plakinastrella mamillaris as a New Chemotype of PXR Agonists
2013
Carmen Festa | Claudio D'Amore | Barbara Renga | Gianluigi Lauro | Simona Marino | Maria D'Auria | Giuseppe Bifulco | Angela Zampella | Stefano Fiorucci
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.
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