A Quantum Chemical Study of Cu2+ Interacting with Guanine−Cytosine Base Pair. Electrostatic and Oxidative Effects on Intermolecular Proton-Transfer Processes
作者： Marc Noguera , Joan Bertran , Mariona Sodupe
DOI: 10.1021/JP036573Q
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摘要: The influence of metal cations (M = Cu+, Ca2+ and Cu2+) coordinated to N7 guanine on the intermolecular proton-transfer reaction in guanine−cytosine base pair has been analyzed using B3LYP density functional approach. Gas phase cation interaction stabilizes ion structure derived from N1−N3 single-proton-transfer reaction, effects being more pronounced for divalent than monovalent one. For Cu2+GC is largely favored due both electrostatic oxidative effects. Hydration disfavors screening However, Cu2+ can still be easily produced, especially certain local environments which induces oxidation guanine. Therefore, ability oxidize turns out a key factor this mutagenic process.
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