title: Interaction of Iron II Complexes with B-DNA. Insights from Molecular Modeling, Spectroscopy, and Cellular Biology.
abstract: We report the characterization of the interaction between B-DNA and three terpyridin iron II complexes. Relatively long time-scale molecular dynamics (MD) is used in order to characterize the stable interaction modes. By means of molecular modeling and UV-vis spectroscopy, we prove that they may lead to stable interactions with the DNA duplex. Furthermore, the presence of larger π-conjugated moieties also leads to the appearance of intercalation binding mode. Non-covalent stabilizing interactions between the iron complexes and the DNA are also characterized and evidenced by the analysis of the gradient of the electronic density. Finally, the structural deformations induced on the DNA in the different binding modes are also evidenced. The synthesis and chemical characterization of the three complexes is reported, as well as their absorption spectra in presence of DNA duplexes to prove the interaction with DNA. Finally, their effects on human cell cultures have also been evidenced to further enlighten their biological effects.
authors.affiliation: Université de Lorraine - Nancy and Centre National de la Recherche Scientifique, Theory-Simulation-Modeling, SRSMC Nancy, France.
authors.forename: Hugo
authors.initials: H
authors.lastname: Gattuso
authors.affiliation: Université de Lorraine - Nancy and Centre National de la Recherche Scientifique, Hécrin, SRSMC Nancy, France.
authors.forename: Thibaut
authors.initials: T
authors.lastname: Duchanois
authors.affiliation: Université de Lorraine - Nancy and Centre National de la Recherche Scientifique, CRAN Nancy, France.
authors.forename: Vanessa
authors.initials: V
authors.lastname: Besancenot
authors.affiliation: Université de Lorraine - Nancy and Centre National de la Recherche Scientifique, CRAN Nancy, France.
authors.forename: Claire
authors.initials: C
authors.lastname: Barbieux
authors.affiliation: Université de Lorraine - Nancy and Centre National de la Recherche Scientifique, Theory-Simulation-Modeling, SRSMC Nancy, France.
authors.forename: Xavier
authors.initials: X
authors.lastname: Assfeld
authors.affiliation: Université de Lorraine - Nancy and Centre National de la Recherche Scientifique, CRAN Nancy, France.
authors.forename: Philippe
authors.initials: P
authors.lastname: Becuwe
authors.affiliation: Université de Lorraine - Nancy and Centre National de la Recherche Scientifique, Hécrin, SRSMC Nancy, France.
authors.forename: Philippe C
authors.initials: PC
authors.lastname: Gros
authors.affiliation: Université de Lorraine - Nancy and Centre National de la Recherche Scientifique, CRAN Nancy, France.
authors.forename: Stephanie
authors.initials: S
authors.lastname: Grandemange
authors.affiliation: Université de Lorraine - Nancy and Centre National de la Recherche Scientifique, Theory-Simulation-Modeling, SRSMC Nancy, France.
authors.forename: Antonio
authors.initials: A
authors.lastname: Monari
keywords: DNA sensitization; cell viability; iron complexes; molecular modeling; non-covalent interactions