Ring formation and hydration effects in electron attachment to misonidazole

Milan Ončák, Rebecca Meißner, Eugene Arthur-Baidoo, Stephan Denifl, Thomas F. M. Luxford, Andriy Pysanenko, Michal Fárník, Jiří Pinkas, Jaroslav Kočišek

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Abstract

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.

Original languageEnglish
Article number4383
JournalInternational Journal of Molecular Sciences
Volume20
Issue number18
DOIs
Publication statusPublished - Sep 2019

Keywords

  • Bond formation
  • Clusters
  • Electron attachment
  • Low-energy electron
  • Misonidazole

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