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Electronic structure and reactivity of tirapazamine as a radiosensitizer

2021-06Artigo científico Acesso aberto
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dc.contributor.authorRomero, José
dc.contributor.authorMaihom, Thana
dc.contributor.authorLimão-Vieira, Paulo
dc.contributor.authorProbst, Michael
dc.contributor.institutionDF – Departamento de Física
dc.contributor.institutionCeFITec – Centro de Física e Investigação Tecnológica
dc.contributor.pblSpringer Science Business Media
dc.date.accessioned2022-04-12T22:48:37Z
dc.date.available2022-04-12T22:48:37Z
dc.date.issued2021-06
dc.descriptionPD/BD/142846/ 2018 PD/00193/2012 .
dc.description.abstractTirapazamine (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.en
dc.description.versionpublishersversion
dc.description.versionpublished
dc.format.extent1654988
dc.identifier.doi10.1007/s00894-021-04771-8
dc.identifier.issn1610-2940
dc.identifier.otherPURE: 43177934
dc.identifier.otherPURE UUID: 50906828-4426-481e-814f-a70800586de5
dc.identifier.otherScopus: 85106703497
dc.identifier.otherPubMed: 34021836
dc.identifier.otherPubMedCentral: PMC8140980
dc.identifier.otherWOS: 000757265100004
dc.identifier.otherORCID: /0000-0003-2696-1152/work/151412032
dc.identifier.urihttp://hdl.handle.net/10362/136336
dc.identifier.urlhttps://www.scopus.com/pages/publications/85106703497
dc.language.isoeng
dc.peerreviewedyes
dc.relationinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F00068%2F2020/PT
dc.relationCentre of Physics and Technological Research
dc.relationDecomposition of biological molecular targets by electron transfer experiments
dc.relationApplied Molecular Biosciences Unit
dc.subjectCancer
dc.subjectDensity functional theory
dc.subjectHypoxia
dc.subjectRadiation
dc.subjectRadiosensitizer
dc.subjectTirapazamine
dc.subjectCatalysis
dc.subjectComputer Science Applications
dc.subjectPhysical and Theoretical Chemistry
dc.subjectOrganic Chemistry
dc.subjectInorganic Chemistry
dc.subjectComputational Theory and Mathematics
dc.subjectSDG 3 - Good Health and Well-being
dc.titleElectronic structure and reactivity of tirapazamine as a radiosensitizeren
dc.typejournal article
degois.publication.issue6
degois.publication.titleJournal Of Molecular Modeling
degois.publication.volume27
dspace.entity.typePublication
oaire.awardNumberUIDB/00068/2020
oaire.awardNumberPTDC/FIS-AQM/31281/2017
oaire.awardNumberUIDB/04378/2020
oaire.awardTitleCentre of Physics and Technological Research
oaire.awardTitleDecomposition of biological molecular targets by electron transfer experiments
oaire.awardTitleApplied Molecular Biosciences Unit
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F00068%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/PTDC%2FFIS-AQM%2F31281%2F2017/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F04378%2F2020/PT
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream3599-PPCDT
oaire.fundingStream6817 - DCRRNI ID
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccess
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