Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 14, Pages 6568-6574Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp55411b
Keywords
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Funding
- Polish National Science Center (NCN) [N N204 156040]
- NFS CREST Interdisciplinary Nanotoxicity Center NSF-CREST [HRD-0833178]
- Wroclaw Center for Networking and Supercomputing [209]
- Division Of Human Resource Development
- Direct For Education and Human Resources [0833178] Funding Source: National Science Foundation
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Cleavage of the O-P bond in 8-bromo-2'-deoxyguanosine-3',5'-diphosphate (BrdGDP), considered as a model of single strand break (SSB) in labelled double-stranded DNA (ds DNA), is investigated at the B3LYP/6-31++ G(d,p) level. The thermodynamic and kinetic characteristics of the formation of SSB are compared to those related to the 5',8-cycloguanosine lesion. The first reaction step, common to both damage types, which is the formation of the reactive guanyl radical, proceeds with a barrier-free or low-barrier release of the bromide anion. The guanyl radical is then stabilized by hydrogen atom transfer from the C3' or C5' sites of the 2'-deoxyribose moiety to its C8 center. The C3' path, via the O-P bond cleavage, leads to a ketone derivative (the SSB model), while the C5' path is more likely to yield 5',8-cycloguanosine.
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