Detalhes bibliográficos
| Resumo: | We study the reactivity of misonidazole with low-energy electrons in a water environment combining experiment and theoretical modelling. The environment is modelled by sequential hydration of misonidazole clusters in vacuum. The well-defined experimental conditions enable computational modeling of the observed reactions. While the NO- 2 dissociative electron attachment channel is suppressed, as also observed previously for other molecules, the OH- channel remains open. Such behavior is enabled by the high hydration energy of OH- and ring formation in the neutral radical co-fragment. These observations help to understand the mechanism of bio-reductive drug action. Electron-induced formation of covalent bonds is then important not only for biological processes but may find applications also in technology. |
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| Autores principais: | Ončák, Milan |
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| Outros Autores: | Meißner, Rebecca; Arthur-Baidoo, Eugene; Denifl, Stephan; Luxford, Thomas F. M.; Pysanenko, Andriy; Fárník, Michal; Pinkas, Jiří; Kočišek, Jaroslav |
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| Assunto: | Bond formation Clusters Electron attachment Low-energy electron Misonidazole Catalysis Molecular Biology Spectroscopy Computer Science Applications Physical and Theoretical Chemistry Organic Chemistry Inorganic Chemistry |
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| Ano: | 2019 |
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| País: | Portugal |
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| Tipo de documento: | artigo |
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| Tipo de acesso: | acesso aberto |
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| Instituição associada: | Universidade Nova de Lisboa |
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| Idioma: | inglês |
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| Origem: | Repositório Institucional da UNL |
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