A carregar...
Publicação
Ring formation and hydration effects in electron attachment to misonidazole
| Nome: | Descrição: | Tamanho: | Formato: | |
|---|---|---|---|---|
| 1.61 MB | Adobe PDF |
Orientador(es)
Resumo(s)
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.
Descrição
This research was funded by CZECH SCIENCE FOUNDATION grant number 19-01159S; Czech Ministry of Education Youth and Sports via OP RDE Grant no. CZ.02.2.69/0.0/16_027/0008355; S.D. acknowledges funding from the FWF, Vienna (P30332).
Palavras-chave
Bond formation Clusters Electron attachment Low-energy electron Misonidazole Catalysis Molecular Biology Spectroscopy Computer Science Applications Physical and Theoretical Chemistry Organic Chemistry Inorganic Chemistry