Ring Formation and Hydration Effects in Electron Attachment to Misonidazole

0511957 - ÚFCH JH 2020 RIV CH eng J - Journal Article
Ončák, M. - Meissner, R. - Arthur-Baidoo, E. - Denifl, S. - Luxford, Thomas Frederick Murray - Pysanenko, Andriy - Fárník, Michal - Pinkas, Jiří - Kočišek, Jaroslav
Ring Formation and Hydration Effects in Electron Attachment to Misonidazole.
International Journal of Molecular Sciences. Roč. 20, č. 18 (2019), č. článku 4383. E-ISSN 1422-0067
R&D Projects: GA ČR GA19-01159S; GA MŠMT(CZ) EF16_027/0008355
Institutional support: RVO:61388955
Keywords : low-energy electrons * uracil * radiosensitizers * fragmentation * mechanism * radiation * therapy * anions * drugs * head
OECD category: Physical chemistry
Impact factor: 4.556, year: 2019
Method of publishing: Open access

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 NO2- 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.
Permanent Link: http://hdl.handle.net/11104/0302188