Ring formation and hydration effects in electron attachment to misonidazole

Detalhes bibliográficos
Autor(a) principal: Ončák, Milan
Data de Publicação: 2019
Outros Autores: Meißner, Rebecca, Arthur-Baidoo, Eugene, Denifl, Stephan, Luxford, Thomas F. M., Pysanenko, Andriy, Fárník, Michal, Pinkas, Jiří, Kočišek, Jaroslav
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10362/104984
Resumo: 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).
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spelling Ring formation and hydration effects in electron attachment to misonidazoleBond formationClustersElectron attachmentLow-energy electronMisonidazoleCatalysisMolecular BiologySpectroscopyComputer Science ApplicationsPhysical and Theoretical ChemistryOrganic ChemistryInorganic ChemistryThis 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).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.DF – Departamento de FísicaCeFITec – Centro de Física e Investigação TecnológicaRUNOnčák, MilanMeißner, RebeccaArthur-Baidoo, EugeneDenifl, StephanLuxford, Thomas F. M.Pysanenko, AndriyFárník, MichalPinkas, JiříKočišek, Jaroslav2020-09-30T22:23:04Z2019-092019-09-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10362/104984eng1661-6596PURE: 18929052https://doi.org/10.3390/ijms20184383info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-03-11T04:50:26Zoai:run.unl.pt:10362/104984Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:40:22.938518Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Ring formation and hydration effects in electron attachment to misonidazole
title Ring formation and hydration effects in electron attachment to misonidazole
spellingShingle Ring formation and hydration effects in electron attachment to misonidazole
Ončák, Milan
Bond formation
Clusters
Electron attachment
Low-energy electron
Misonidazole
Catalysis
Molecular Biology
Spectroscopy
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
title_short 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_sort Ring formation and hydration effects in electron attachment to misonidazole
author Ončák, Milan
author_facet Ončák, Milan
Meißner, Rebecca
Arthur-Baidoo, Eugene
Denifl, Stephan
Luxford, Thomas F. M.
Pysanenko, Andriy
Fárník, Michal
Pinkas, Jiří
Kočišek, Jaroslav
author_role author
author2 Meißner, Rebecca
Arthur-Baidoo, Eugene
Denifl, Stephan
Luxford, Thomas F. M.
Pysanenko, Andriy
Fárník, Michal
Pinkas, Jiří
Kočišek, Jaroslav
author2_role author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv DF – Departamento de Física
CeFITec – Centro de Física e Investigação Tecnológica
RUN
dc.contributor.author.fl_str_mv Ončák, Milan
Meißner, Rebecca
Arthur-Baidoo, Eugene
Denifl, Stephan
Luxford, Thomas F. M.
Pysanenko, Andriy
Fárník, Michal
Pinkas, Jiří
Kočišek, Jaroslav
dc.subject.por.fl_str_mv Bond formation
Clusters
Electron attachment
Low-energy electron
Misonidazole
Catalysis
Molecular Biology
Spectroscopy
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
topic Bond formation
Clusters
Electron attachment
Low-energy electron
Misonidazole
Catalysis
Molecular Biology
Spectroscopy
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
description 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).
publishDate 2019
dc.date.none.fl_str_mv 2019-09
2019-09-01T00:00:00Z
2020-09-30T22:23:04Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10362/104984
url http://hdl.handle.net/10362/104984
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1661-6596
PURE: 18929052
https://doi.org/10.3390/ijms20184383
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
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