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001-es BibID:	BIBFORM090895
035-os BibID:	(cikkazonosító)104477
Első szerző:	Yang, Sui-Qun
Cím:	Separation and configurational assignment of stereoisomeric phenalenones from the marine mangrove-derived fungus Penicillium herquei MA-370 / Sui-Qun Yang, Attila Mándi, Xiao-Ming Li, Hui Liu, Xin Li, Sándor Balázs Király, Tibor Kurtán, Bin-Gui Wang
Dátum:	2021
ISSN:	0045-2068
Megjegyzések:	Eight phenalenone derivatives, including four new compounds, aceneoherqueinones A and B (1 and 2), (+)-aceatrovenetinone A (3a), and (+)-aceatrovenetinone B (3d), along with four known congeners, (?)-aceatrovenetinone A (3b), (?)-aceatrovenetinone B (3c), (?)-scleroderolide (4a), and (+)-scleroderolide (4b), were characterized from the marine mangrove-derived fungus Penicillium herquei MA-370. Among them, compounds 1 and 2 are rare phenalenone derivatives featuring cyclic ether unit between C-5 and C-2·. All of these compounds were subjected to chiral HPLC analysis, and the unstable stereoisomers 3a?3d, containing configurationally labile chirality centers, were characterized by online HPLC-ECD measurements supported with TDDFT-ECD calculations. The structures of these compounds were elucidated by detailed analysis of their NMR and mass spectroscopic data, and the absolute configuration of compound 1 was confirmed by X-ray diffraction analysis, while those of compounds 2 and 3a?3d were determined by TDDFT-ECD calculations of their ECD spectra. All of the isolated compounds were tested for the inhibitory activity against angiotensin-I-converting enzyme (ACE), and compounds 1 and 2 displayed activity with IC50 values 3.10 and 11.28 ?M, respectively. The intermolecular interaction and potential binding sites of 1 and 2 with ACE were elaborated by molecular docking, showing that compound 1 bound well with ACE via hydrogen interactions with residues Ala261, Gln618, Trp621, and Asn624, while compound 2 interacted with residues Asp358 and Tyr360.
Tárgyszavak:	Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban folyóiratcikk Marine fungi Penicillium herquei Phenalenone derivatives ACE inhibitory activity Molecular docking
Megjelenés:	Bioorganic Chemistry. - 106 (2021), p. 1-9. -
További szerzők:	Mándi Attila (1981-) (vegyész, német szakfordító) Li, Xiao-Ming Liu, Hui Li, Xin Király Sándor Balázs (1991-) (vegyész) Kurtán Tibor (1973-) (vegyész, angol szakfordító) Wang, Bin-Gui
Pályázati támogatás:	NKFI K 120181 Egyéb
Internet cím:	Szerző által megadott URL DOI Intézményi repozitóriumban (DEA) tárolt változat
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