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Bound Electron Enhanced Radiosensitisation of Nimorazole upon Charge Transfer

2022-06-28Artigo científico Acesso aberto
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dc.contributor.authorKumar, Sarvesh
dc.contributor.authorBen Chouikha, Islem
dc.contributor.authorKerkeni, Boutheïna
dc.contributor.authorGarcía, Gustavo
dc.contributor.authorLimão-Vieira, Paulo
dc.contributor.institutionDF – Departamento de Física
dc.contributor.institutionCeFITec – Centro de Física e Investigação Tecnológica
dc.contributor.pblMDPI - Multidisciplinary Digital Publishing Institute
dc.date.accessioned2022-09-22T22:32:11Z
dc.date.available2022-09-22T22:32:11Z
dc.date.issued2022-06-28
dc.description
dc.description.abstractThis novel work reports nimorazole (NIMO) radiosensitizer reduction upon electron transfer in collisions with neutral potassium (K) atoms in the lab frame energy range of 10-400 eV. The negative ions formed in this energy range were time-of-flight mass analyzed and branching ratios were obtained. Assignment of different anions showed that more than 80% was due to the formation of the non-dissociated parent anion NIMO#~ at 226 u and nitrogen dioxide anion NC2- at 46 u. The rich fragmentation pattern revealed that significant collision induced the decomposition of the 4-nitroimidazole ring, as well as other complex internal reactions within the temporary negative ion formed after electron transfer to neutral NIMO. Other fragment anions were only responsible for less than 20% of the total ion yield. Additional information on the electronic state spectroscopy of nimorazole was obtained by recording a K+ energy loss spectrum in the forward scattering direction (9 « 0°), allowing us to determine the most accessible electronic states within the temporary negative ion. Quantum chemical calculations on the electronic structure of NIMO in the presence of a potassium atom were performed to help assign the most significant lowest unoccupied molecular orbitals participating in the collision process. Electron transfer was shown to be a relevant process for nimorazole radiosensitisation through efficient and prevalent non-dissociated parent anion formation.en
dc.description.versionpublishersversion
dc.description.versionpublished
dc.format.extent16
dc.format.extent3232674
dc.identifier.doi10.3390/molecules27134134
dc.identifier.issn1420-3049
dc.identifier.otherPURE: 45668383
dc.identifier.otherPURE UUID: 1699c4ce-3d1f-4098-8c9c-a3fa19df4f2a
dc.identifier.otherWOS: 000825559300001
dc.identifier.otherScopus: 85133481544
dc.identifier.otherPubMed: 35807379
dc.identifier.otherPubMedCentral: PMC9268075
dc.identifier.otherORCID: /0000-0003-2696-1152/work/151412123
dc.identifier.urihttp://hdl.handle.net/10362/143960
dc.identifier.urlhttps://www.scopus.com/pages/publications/85133481544
dc.language.isoeng
dc.peerreviewedyes
dc.relationinfo:eu-repo/grantAgreement/FCT/OE/PD%2FBD%2F142831%2F2018/PT
dc.relationElectron transfer processes in biologically relevant molecules
dc.relationDecomposition of biological molecular targets by electron transfer experiments
dc.relationCentre of Physics and Technological Research
dc.relationApplied Molecular Biosciences Unit
dc.relationinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F04378%2F2020/PT
dc.subjectnimorazole
dc.subjectelectron transfer
dc.subjectradiosensitizer
dc.subjectTOF mass spectrum
dc.subjectenergy loss spectrum
dc.subjectAnalytical Chemistry
dc.subjectChemistry (miscellaneous)
dc.subjectMolecular Medicine
dc.subjectPharmaceutical Science
dc.subjectDrug Discovery
dc.subjectPhysical and Theoretical Chemistry
dc.subjectOrganic Chemistry
dc.titleBound Electron Enhanced Radiosensitisation of Nimorazole upon Charge Transferen
dc.typejournal article
degois.publication.issue13
degois.publication.titleMolecules
degois.publication.volume27
dspace.entity.typePublication
oaire.awardNumberPD/BD/142831/2018
oaire.awardNumberPTDC/FIS-AQM/31281/2017
oaire.awardNumberUIDB/00068/2020
oaire.awardNumberUIDB/04378/2020
oaire.awardTitleElectron transfer processes in biologically relevant molecules
oaire.awardTitleDecomposition of biological molecular targets by electron transfer experiments
oaire.awardTitleCentre of Physics and Technological Research
oaire.awardTitleApplied Molecular Biosciences Unit
oaire.awardURIinfo:eu-repo/grantAgreement/FCT//PD%2FBD%2F142831%2F2018/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%2F00068%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F04378%2F2020/PT
oaire.fundingStream3599-PPCDT
oaire.fundingStream6817 - DCRRNI ID
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.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
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccess
relation.isProjectOfPublication80b4f571-66ba-49e1-bcd1-986a17a9f764
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