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Ring Formation and Hydration Effects in Electron Attachment to Misonidazole

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 t...

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Autores principales: Ončák, Milan, Meißner, Rebecca, Arthur-Baidoo, Eugene, Denifl, Stephan, Luxford, Thomas F. M., Pysanenko, Andriy, Fárník, Michal, Pinkas, Jiří, Kočišek, Jaroslav
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6770096/
https://www.ncbi.nlm.nih.gov/pubmed/31489947
http://dx.doi.org/10.3390/ijms20184383
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author Ončák, Milan
Meißner, Rebecca
Arthur-Baidoo, Eugene
Denifl, Stephan
Luxford, Thomas F. M.
Pysanenko, Andriy
Fárník, Michal
Pinkas, Jiří
Kočišek, Jaroslav
author_facet Ončák, Milan
Meißner, Rebecca
Arthur-Baidoo, Eugene
Denifl, Stephan
Luxford, Thomas F. M.
Pysanenko, Andriy
Fárník, Michal
Pinkas, Jiří
Kočišek, Jaroslav
author_sort Ončák, Milan
collection PubMed
description 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 [Formula: see text] dissociative electron attachment channel is suppressed, as also observed previously for other molecules, the OH [Formula: see text] channel remains open. Such behavior is enabled by the high hydration energy of OH [Formula: see text] 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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spelling pubmed-67700962019-10-30 Ring Formation and Hydration Effects in Electron Attachment to Misonidazole Ončák, Milan Meißner, Rebecca Arthur-Baidoo, Eugene Denifl, Stephan Luxford, Thomas F. M. Pysanenko, Andriy Fárník, Michal Pinkas, Jiří Kočišek, Jaroslav Int J Mol Sci Article 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 [Formula: see text] dissociative electron attachment channel is suppressed, as also observed previously for other molecules, the OH [Formula: see text] channel remains open. Such behavior is enabled by the high hydration energy of OH [Formula: see text] 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. MDPI 2019-09-06 /pmc/articles/PMC6770096/ /pubmed/31489947 http://dx.doi.org/10.3390/ijms20184383 Text en © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Ončák, Milan
Meißner, Rebecca
Arthur-Baidoo, Eugene
Denifl, Stephan
Luxford, Thomas F. M.
Pysanenko, Andriy
Fárník, Michal
Pinkas, Jiří
Kočišek, Jaroslav
Ring Formation and Hydration Effects in Electron Attachment to Misonidazole
title Ring Formation and Hydration Effects in Electron Attachment to Misonidazole
title_full Ring Formation and Hydration Effects in Electron Attachment to Misonidazole
title_fullStr Ring Formation and Hydration Effects in Electron Attachment to Misonidazole
title_full_unstemmed Ring Formation and Hydration Effects in Electron Attachment to Misonidazole
title_short Ring Formation and Hydration Effects in Electron Attachment to Misonidazole
title_sort ring formation and hydration effects in electron attachment to misonidazole
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6770096/
https://www.ncbi.nlm.nih.gov/pubmed/31489947
http://dx.doi.org/10.3390/ijms20184383
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