title: Benzoxepin-derived estrogen receptor modulators: a novel molecular scaffold for the estrogen receptor.
abstract: We present and examine the efficacy of a novel benzoxepin-based scaffold for modulation of the human estrogen receptor. Receptor tolerance of this new molecular scaffold is examined through presentation of experimentally determined antiproliferative effects on human MCF-7 breast tumor cells and measured binding affinities. The effect of functional group substitution on the benzoxepin scaffold is explored through a brief computational structure-activity relationship investigation with molecular simulation.
authors.affiliation: Department of Biochemistry, Trinity College Dublin, Dublin 2, Ireland.
authors.forename: David G
authors.initials: DG
authors.lastname: Lloyd
authors.forename: Rosario B
authors.initials: RB
authors.lastname: Hughes
authors.forename: Daniela M
authors.initials: DM
authors.lastname: Zisterer
authors.forename: D Clive
authors.initials: DC
authors.lastname: Williams
authors.forename: Caterina
authors.initials: C
authors.lastname: Fattorusso
authors.forename: Bruno
authors.initials: B
authors.lastname: Catalanotti
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Campiani
authors.forename: Mary J
authors.initials: MJ
authors.lastname: Meegan
mesh_terms: D000970:Antineoplastic Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D001584:Benzoxepins / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D045744:Cell Line, Tumor; D020847:Estrogen Receptor Modulators / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D006801:Humans; D020128:Inhibitory Concentration 50; D008958:Models, Molecular; D011960:Receptors, Estrogen / Q000737:chemistry / Q000187:drug effects*; D013329:Structure-Activity Relationship
chemical_list: D000970:Antineoplastic Agents; D001584:Benzoxepins; D020847:Estrogen Receptor Modulators; D011960:Receptors, Estrogen