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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Glaser, Rainer Sarkar, Ujjal Sui, Yongqiang Gates, Kent S. |
| Description | Author Affiliation: Glaser R ( Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211, USA. glaserr@missouri.edu) |
| Abstract | Radicals resulting from one-electron reduction of (N-methylpyridinium-4-yl) methyl esters have been reported to yield (N-methylpyridinium-4-yl) methyl radical, or N-methyl-gamma-picoliniumyl for short, by heterolytic cleavage of carboxylate. This new reaction could provide the foundation for a new structural class of bioreductively activated, hypoxia-selective antitumor agents. N-methyl-gamma-picoliniumyl radicals are likely to damage DNA by way of H-abstraction and it is of paramount significance to assess their H-abstraction capabilities. In this context, the benzylic C-H homolyses were studied of toluene (T), gamma-picoline (P, 4-methylpyridine), and N-methyl-gamma-picolinium (1c, 1,4-dimethylpyridinium). With a view to providing capacity for DNA intercalation the properties also were examined of the annulated derivatives 2c (1,4-dimethylquinolinium), 3c (9,10-dimethylacridinium), and 4c (1,4-dimethylbenzo[g]quinolinium). The benzylic C-H homolyses were studied with density functional theory (DFT), perturbation theory (up to MP4SDTQ), and configuration interaction methods (QCISD(T), CCSD(T)). Although there are many similarities between the results obtained here with DFT and CI theory, a number of significant differences occur and these are shown to be caused by methodological differences in the spin density distributions of the radicals. The quality of the wave functions is established by demonstration of internal consistencies and with reference to a number of observable quantities. The analysis of spin polarization emphasizes the need for a clear distinction between 'electron delocalization' and 'spin delocalization' in annulated radicals. Aside from their relevance for the rational design of new antitumor drugs, the conceptional insights presented here also will inform the understanding of ferromagnetic materials, of spin-based signaling processes, and of spin topologies in metalloenzymes. |
| ISSN | 10895639 |
| e-ISSN | 15205215 |
| Journal | The Journal of Physical Chemistry A |
| Issue Number | 21 |
| Volume Number | 112 |
| Language | English |
| Publisher | American Chemical Society (United States) |
| Publisher Date | 2008-05-29 |
| Publisher Place | United States |
| Access Restriction | Open |
| Subject Keyword | Benzene Chemistry Electrons Free Radicals Naphthols Picolines Models, Molecular Molecular Conformation Static Electricity Toluene Research Support, N.I.H., Extramural Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S. Physical chemistry |
| Content Type | Text |
| Resource Type | Article |
| Subject | Medicine Physical and Theoretical Chemistry |
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