title: Theoretical investigation on DNA/RNA base pairs mediated by copper, silver, and gold cations.
abstract: B3LYP density functional based computations were performed in order to characterize the interactions present in some Cu(+), Ag(+), and Au(+) metal ion-mediated DNA and RNA base pairs from both structural and electronic points of view. Examined systems involve as ligands canonical Watson-Crick, Hoogsteen and Wobble base pairs. Two artificial Hoogsteen base pairs were also taken into account. Binding energy values indicate that complexes involving silver cations are less stable than those in which copper or gold are present, and propose a similar behaviour for these two latter ions. The nature of the bond linking metal ions and bases was described by the NBO analysis that suggests metal coordinative interactions to be covalent. An evaluation of the dispersion contributions for the investigated systems was performed with the B3LYP-D3 functional.
authors.affiliation: Dipartimento di Chimica, Ponte P. Bucci Cubo 14C, Università degli Studi della Calabria, 87036 Arcavacata di Rende (CS), Italy. tmarino@unical.it
authors.forename: Tiziana
authors.initials: T
authors.lastname: Marino
authors.forename: Nino
authors.initials: N
authors.lastname: Russo
authors.forename: Marirosa
authors.initials: M
authors.lastname: Toscano
authors.forename: Matej
authors.initials: M
authors.lastname: Pavelka
mesh_terms: D020029:Base Pairing; D002412:Cations; D003300:Copper / Q000737:chemistry*; D004247:DNA / Q000737:chemistry*; D006046:Gold / Q000737:chemistry*; D008958:Models, Molecular; D012313:RNA / Q000737:chemistry*; D012834:Silver / Q000737:chemistry*
chemical_list: D002412:Cations; D012834:Silver; D012313:RNA; D006046:Gold; D003300:Copper; D004247:DNA