Gas-phase theoretical prediction of the metal affinity of copper(I) ion for DNA and RNA bases |
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Authors: | Russo Nino Toscano Marirosa Grand André |
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Institution: | 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. |
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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. |
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Keywords: | metal ion affinity nucleic acid bases density functional computations |
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