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Electronic States of Epigallocatechin-3-Gallate in Water and in 1,2-dipalmitoyl-sn-glycero-3-phospho-(1′-rac-glycerol) (Sodium Salt) Liposomes

2025-02Artigo científico Desconhecido
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dc.contributor.authorPires, Filipa
dc.contributor.authorTzeli, Demeter
dc.contributor.authorJones, Nykola C.
dc.contributor.authorHoffmann, Søren V.
dc.contributor.authorRaposo, Maria
dc.contributor.institutionDF – Departamento de Física
dc.contributor.institutionLIBPhys-UNL
dc.contributor.pblMDPI - Multidisciplinary Digital Publishing Institute
dc.date.accessioned2025-08-29T21:39:41Z
dc.date.available2025-08-29T21:39:41Z
dc.date.issued2025-02
dc.descriptionFunding Information: This research was funded by ASTRID2 synchrotron at ISA Aarhus University, Denmark, project number ISA-17-1052; by Fundação para a Ciência e a Tecnologia—FCT, Portugal, projects UIDB/04559/2020 and UIDP/04559/2020; and FCT scholarships grant number PD/BD/106036/2015. F.P. acknowledges the fellowship from the RABBIT Doctoral Programme (Portugal). D.T. acknowledges 12th Cy-Tera and Eastern Mediterranean production access resource allocation, HPC resource of Bibliotheca Alexandrina, ID: pro17b105s1. M.R. and D.T. acknowledge their participation in the EUSpec: Modern Tools for Spectroscopy on Advanced Materials: A European Modelling Platform, Materials, Physical and Nanosciences (MPNS) COST Action MP1306. Publisher Copyright: © 2025 by the authors.
dc.description.abstractIn this work, the spectroscopy of epigallocatechin-3-gallate (EGCG) and EGCG bonded to 1,2-dipalmitoyl-sn-glycero-3-phospho-(1′-rac-glycerol) (sodium salt) (DPPG) lipid is studied both experimentally by combining high-resolution vacuum ultraviolet (VUV) photo-absorption measurements in the 4.0–9.0 eV energy range and by theoretical calculations using density functional theory (DFT) methodology. There is a good agreement between the experimental and theoretical data, and the inclusion of the solvent both implicitly and explicitly further improves this agreement. For all experimentally measured absorption bands observed in the VUV spectra of EGCG in water, assignments to the calculated electronic transitions are provided. The calculations reveal that the spectrum of DPPG-EGCG has an intense peak around 150 nm, which is in accordance with experimental data, and it is assigned to an electron transfer transition from resorcinol–pyrogallol groups to different smaller groups of the EGCG molecule. Finally, the increase in absorbance observed experimentally in the DPPG-EGCG spectrum can be associated with the interaction between the molecules.en
dc.description.versionpublishersversion
dc.description.versionpublished
dc.format.extent28
dc.format.extent10334344
dc.identifier.doi10.3390/ijms26031084
dc.identifier.issn1661-6596
dc.identifier.otherPURE: 113381849
dc.identifier.otherPURE UUID: 5a12aac0-88d8-4b71-810e-bd46f31ec142
dc.identifier.otherScopus: 85217810704
dc.identifier.otherWOS: 001418574400001
dc.identifier.urihttp://hdl.handle.net/10362/187201
dc.identifier.urlhttps://www.scopus.com/pages/publications/85217810704
dc.identifier.urlhttps://www.webofscience.com/wos/woscc/full-record/WOS:001418574400001
dc.language.isoeng
dc.peerreviewedyes
dc.relationinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F04559%2F2020/PT
dc.relationLaboratory for Instrumentation, Biomedical Engineering and Radiation Physics
dc.relationLaboratory for Instrumentation, Biomedical Engineering and Radiation Physics
dc.subject1,2-dipalmitoyl-sn-glycero-3-phospho-(1′-rac-glycerol) (sodium salt)
dc.subjectDPPG
dc.subjectEGCG
dc.subjectElectronic transitions
dc.subjectEpigallocatechin-3-gallate
dc.subjectLiposome
dc.subjectMolecular interaction
dc.subjectVUV
dc.subjectWater
dc.subjectCatalysis
dc.subjectMolecular Biology
dc.subjectSpectroscopy
dc.subjectComputer Science Applications
dc.subjectPhysical and Theoretical Chemistry
dc.subjectOrganic Chemistry
dc.subjectInorganic Chemistry
dc.titleElectronic States of Epigallocatechin-3-Gallate in Water and in 1,2-dipalmitoyl-sn-glycero-3-phospho-(1′-rac-glycerol) (Sodium Salt) Liposomesen
dc.typejournal article
degois.publication.firstPage1
degois.publication.issue3
degois.publication.lastPage28
degois.publication.titleInternational Journal of Molecular Sciences
degois.publication.volume26
dspace.entity.typePublication
oaire.awardNumberUIDB/04559/2020
oaire.awardNumberUIDP/04559/2020
oaire.awardTitleLaboratory for Instrumentation, Biomedical Engineering and Radiation Physics
oaire.awardTitleLaboratory for Instrumentation, Biomedical Engineering and Radiation Physics
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F04559%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F04559%2F2020/PT
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.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccess
relation.isProjectOfPublicationd1f0397b-bafd-4f67-b1dd-9a03eab34f21
relation.isProjectOfPublication59c54e51-e2a0-4f5d-984b-833807681107
relation.isProjectOfPublication.latestForDiscovery59c54e51-e2a0-4f5d-984b-833807681107

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