Electronic structure and reactivity of tirapazamine as a radiosensitizer

Detalhes bibliográficos
Autor(a) principal: Romero, José
Data de Publicação: 2021
Outros Autores: Maihom, Thana, Limão-Vieira, Paulo, Probst, Michael
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10362/136336
Resumo: PD/BD/142846/ 2018 PD/00193/2012 .
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spelling Electronic structure and reactivity of tirapazamine as a radiosensitizerCancerDensity functional theoryHypoxiaRadiationRadiosensitizerTirapazamineCatalysisComputer Science ApplicationsPhysical and Theoretical ChemistryOrganic ChemistryInorganic ChemistryComputational Theory and MathematicsSDG 3 - Good Health and Well-beingPD/BD/142846/ 2018 PD/00193/2012 .Tirapazamine (TP) has been shown to enhance the cytotoxic effects of ionizing radiation in hypoxic cells, thus making it a candidate for a radiosensitizer. This selective behavior is often directly linked to the abundance of O2. In this paper, we study the electronic properties of TP in vacuum, micro-hydrated from one up to three molecules of water and embedded in a continuum of water. We discuss electron affinities, charge distribution, and bond dissociation energies of TP, and find that these properties do not change significantly upon hydration. In agreement with its large electron affinity, and bond breaking triggered by electron attachment requires energies higher than 2.5 eV, ruling out the direct formation of bioactive TP radicals. Our results suggest, therefore, that the selective behavior of TP cannot be explained by a one-electron reduction from a neighboring O2 molecule. Alternatively, we propose that TP’s hypoxic selectivity could be a consequence of O2 scavenging hydrogen radicals.DF – Departamento de FísicaCeFITec – Centro de Física e Investigação TecnológicaRUNRomero, JoséMaihom, ThanaLimão-Vieira, PauloProbst, Michael2022-04-12T22:48:37Z2021-062021-06-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10362/136336eng1610-2940PURE: 43177934https://doi.org/10.1007/s00894-021-04771-8info: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:RCAAP2024-03-11T05:14:29Zoai:run.unl.pt:10362/136336Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:48:41.726213Repositório 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 Electronic structure and reactivity of tirapazamine as a radiosensitizer
title Electronic structure and reactivity of tirapazamine as a radiosensitizer
spellingShingle Electronic structure and reactivity of tirapazamine as a radiosensitizer
Romero, José
Cancer
Density functional theory
Hypoxia
Radiation
Radiosensitizer
Tirapazamine
Catalysis
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
Computational Theory and Mathematics
SDG 3 - Good Health and Well-being
title_short Electronic structure and reactivity of tirapazamine as a radiosensitizer
title_full Electronic structure and reactivity of tirapazamine as a radiosensitizer
title_fullStr Electronic structure and reactivity of tirapazamine as a radiosensitizer
title_full_unstemmed Electronic structure and reactivity of tirapazamine as a radiosensitizer
title_sort Electronic structure and reactivity of tirapazamine as a radiosensitizer
author Romero, José
author_facet Romero, José
Maihom, Thana
Limão-Vieira, Paulo
Probst, Michael
author_role author
author2 Maihom, Thana
Limão-Vieira, Paulo
Probst, Michael
author2_role 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 Romero, José
Maihom, Thana
Limão-Vieira, Paulo
Probst, Michael
dc.subject.por.fl_str_mv Cancer
Density functional theory
Hypoxia
Radiation
Radiosensitizer
Tirapazamine
Catalysis
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
Computational Theory and Mathematics
SDG 3 - Good Health and Well-being
topic Cancer
Density functional theory
Hypoxia
Radiation
Radiosensitizer
Tirapazamine
Catalysis
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
Computational Theory and Mathematics
SDG 3 - Good Health and Well-being
description PD/BD/142846/ 2018 PD/00193/2012 .
publishDate 2021
dc.date.none.fl_str_mv 2021-06
2021-06-01T00:00:00Z
2022-04-12T22:48:37Z
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/10362/136336
url http://hdl.handle.net/10362/136336
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1610-2940
PURE: 43177934
https://doi.org/10.1007/s00894-021-04771-8
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
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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
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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
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