Dokument-ID Dokumenttyp Autoren/innen Persönliche Herausgeber/innen Haupttitel Abstract Auflage Verlagsort Verlag Herausgeber (Institution) Erscheinungsjahr Titel des übergeordneten Werkes Jahrgang/Band ISBN Veranstaltung Veranstaltungsort Beginndatum der Veranstaltung Enddatum der Veranstaltung Ausgabe/Heft Erste Seite Letzte Seite URN DOI Lizenz Datum der Freischaltung OPUS4-20980 Beitrag zu einem Tagungsband Weber, M.; Durmaz, V.; Becker, Roland; Esslinger, Susanne Predictive identification of Pentabromocyclododecene (PBCD) isomers with high binding affinity to hTTR The binding affinities of the six main hexabromocyclododecane (HBCD) stereoisomers and all of their possible 48 allylic pentabromocyclododecene (PBCD) metabolites to the endocrinous human transthyretin receptor (hTTR) were investigated and compared to the natural binder thyroxine, and the two brominated diphenyl ethers BDE-47 and 3-hydroxy-BDE-47. The endocrine disrupting potency was approximated by a combination of two methods: a surface matching with the natural binder thyroxine (T4) followed by approximation of free binding energies for various binding modes within hTTR. The results indicate slightly higher binding affinities for both BDE structures than for T4 itself and similarly high affinities for two trans-configurated PBCD isomers. For many other PBCD isomers, intermediate values were computed, whereas all HBCD diastereomers yielded significantly lower binding affinities. Beijing, China 2009 Dioxin 2009 - 29th International symposium on halogenated persistent organic pollutants / Organohalogen compounds (Proceedings) 71 Dioxin 2009 - 29th International symposium on halogenated persistent organic pollutants / Organohalogen compounds Beijing, China 2009-08-23 2009-08-28 000247 000252 2016-02-19