title: Towards new ligands of nuclear receptors. Discovery of malaitasterol A, an unique bis-secosterol from marine sponge Theonella swinhoei.
abstract: Malaitasterol A, an unprecedented bis-secosterol, was isolated from a Solomon collection of Theonella swinhoei. The structure was elucidated on the basis of a combination of comprehensive 1D and 2D NMR analysis, high-resolution mass spectrometry and DFT (13)C chemical shift calculations. The biological characterization of malaitasterol A provided evidence that this compound is a potent agonist of pregnane-X-receptor and its putative binding mode to PXR has been obtained through docking calculations.
authors.affiliation: Dipartimento di Chimica delle Sostanze Naturali, Università di Napoli Federico II, via D. Montesano 49, 80131 Napoli, Italy.
authors.forename: Simona
authors.initials: S
authors.lastname: De Marino
authors.forename: Valentina
authors.initials: V
authors.lastname: Sepe
authors.forename: Maria Valeria
authors.initials: MV
authors.lastname: D'Auria
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Bifulco
authors.forename: Barbara
authors.initials: B
authors.lastname: Renga
authors.forename: Sylvain
authors.initials: S
authors.lastname: Petek
authors.forename: Stefano
authors.initials: S
authors.lastname: Fiorucci
authors.forename: Angela
authors.initials: A
authors.lastname: Zampella
mesh_terms: D000818:Animals; D045744:Cell Line, Tumor; D006801:Humans; D008024:Ligands; D015394:Molecular Structure; D000077297:Pregnane X Receptor; D011987:Receptors, Steroid / Q000819:agonists*; D012632:Secosteroids / Q000737:chemistry* / Q000494:pharmacology; D013261:Sterols / Q000737:chemistry* / Q000494:pharmacology; D047232:Theonella / Q000737:chemistry*; D019076:Transgenes
chemical_list: D008024:Ligands; D000077297:Pregnane X Receptor; D011987:Receptors, Steroid; D012632:Secosteroids; D013261:Sterols; C561398:malaitasterol A