title: Zinc Complexes of Cyclodextrin-bearing 8-Hydroxyquinoline Ligands: A Comparative Study.
abstract: The mounting evidence supporting the role of metal ions in several diseases has turned metal-ion chelation therapy into a promising treatment strategy. The design of efficient metal-binding ligands requires in-depth knowledge of molecular structure and stability constants of the complexes formed. This paper presents an extensive overview on the stability of zinc(II) and copper(II) complexes of a series of cyclodextrin-8-hydroxyquinoline conjugates. In order to explain the differences observed in the stability constants between the metal complexes of the 6-functionalized and 3-functionalized cyclodextrin isomers, conformational analysis and DFT simulations were also performed. Molecular simulations allowed us to clarify the binding mode and to explain the differences in the stability constants of the metal complexes of these derivatives.
authors.affiliation: Dipartimento di Scienze Chimiche, Università degli Studi di Catania, viale A. Doria 6, 95125, Catania, Italy.|Consorzio Interuniversitario di Ricerca in Chimica dei Metalli nei Sistemi Biologici, C.I.R.C.M.S.B., Unità di Ricerca di Catania, 95125, Catania, Italy.
authors.forename: Valentina
authors.identifier: http://orcid.org/0000-0001-7603-4790
authors.initials: V
authors.lastname: Oliveri
authors.affiliation: Dipartimento di Scienze della Salute, Università di Catanzaro, viale Europa, 88100, Catanzaro, Italy.
authors.forename: Adriana
authors.initials: A
authors.lastname: Pietropaolo
authors.affiliation: Dipartimento di Scienze Chimiche, Università degli Studi di Catania, viale A. Doria 6, 95125, Catania, Italy.
authors.forename: Carmelo
authors.initials: C
authors.lastname: Sgarlata
authors.affiliation: Dipartimento di Scienze Chimiche, Università degli Studi di Catania, viale A. Doria 6, 95125, Catania, Italy.
authors.forename: Graziella
authors.identifier: http://orcid.org/0000-0001-8305-081X
authors.initials: G
authors.lastname: Vecchio
keywords: chelator; copper; density functional calculations; metal stereoselectivity; zinc complexes