Gas-phase theoretical prediction of the metal affinity of copper(I) ion for DNA and RNA bases
✍ Scribed by Nino Russo; Marirosa Toscano; André Grand
- Publisher
- John Wiley and Sons
- Year
- 2003
- Tongue
- English
- Weight
- 216 KB
- Volume
- 38
- Category
- Article
- ISSN
- 1076-5174
- DOI
- 10.1002/jms.436
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✦ Synopsis
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. Copyright © 2003 John Wiley & Sons, Ltd.