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- Title
Mutagenic Potential of Nitrenium Ions of Nitrobenzanthrones: Correlation Between Theory and Experiment.
- Authors
Reynisson, Jóhannes; Stiborová, Marie; MartInek, Václav; Gamboa da Costa, Goncalo; Phillips, David H.; Arlt, Volker M.
- Abstract
The article investigates the mutagenic potential of nitrenium ions of nitrobenzanthrones (NBA). The calculated properties of the NBA derivatives were systematically compared with their bacterial mutagenic potency. It shows that accommodation of the ligand substrates into the binding pocket of the bacterial nitroreductases was not sterically inhibited for the NBAs. A strong negative linear correlation was found when the relative energies of the nitrenium ions of the mono and disubstituted NBAs were plotted against the logarithm of the mutagenic potency of the NBAs found in the different Salmonella typhimurium strains.
- Subjects
MUTAGENESIS; SALMONELLA typhimurium; IONS; DENSITY functionals; SALMONELLA; LIGANDS (Biochemistry); ENTEROBACTERIACEAE; ELECTRONS; BACTERIA
- Publication
Environmental & Molecular Mutagenesis, 2008, Vol 49, Issue 8, p659
- ISSN
0893-6692
- Publication type
Article
- DOI
10.1002/em.20411