title: Gas-phase theoretical prediction of the metal affinity of copper(I) ion for DNA and RNA bases.
abstract: The most stable tautomeric forms of free DNA and RNA bases were considered as substrates for the interaction of Cu(+) ion. Several suitable attachment sites were selected that involved mono- and bi-coordination of the cation. B3LYP/6-311 + G(2df,2p) bond energies showed that copper ion has the major affinity for guanine and cytosine bases. The proposed values of Cu(+) ion affinity are 59.9, 60.0, 80.2, 88.0 and 69.0 kcal mol(-1) for uracil, thymine, cytosine, guanine and adenine, respectively. The preference for the mono- or bi-coordination depends on the particular tautomer for each base.
authors.affiliation: Dipartimento di Chimica Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite, Centro d'Eccellenza MURST, Universitá della Calabria, I-87030 Arcavacata di Rende (CS), Italy.
authors.forename: Nino
authors.initials: N
authors.lastname: Russo
authors.forename: Marirosa
authors.initials: M
authors.lastname: Toscano
authors.forename: André
authors.initials: A
authors.lastname: Grand
mesh_terms: D002414:Cations, Monovalent / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D004247:DNA / Q000737:chemistry*; D005740:Gases / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011687:Purines / Q000737:chemistry; D011743:Pyrimidines / Q000737:chemistry; D012313:RNA / Q000737:chemistry*
chemical_list: D002414:Cations, Monovalent; D005740:Gases; D011687:Purines; D011743:Pyrimidines; D012313:RNA; D003300:Copper; D004247:DNA