Gas-phase theoretical prediction of the metal affinity of copper(I) ion for DNA and RNA bases

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 bicoordination 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. Copyright (C) 2003 John Wiley Sons, Ltd.