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Evidence of Strong Guest–Host Interactions in Simvastatin Loaded in Mesoporous Silica MCM-41

2023-04-22Artigo científico Acesso aberto
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dc.contributor.authorCordeiro, Teresa
dc.contributor.authorMatos, Inês
dc.contributor.authorDanède, Florence
dc.contributor.authorSotomayor, João C.
dc.contributor.authorFonseca, Isabel M.
dc.contributor.authorCorvo, Marta C.
dc.contributor.authorDionísio, Madalena
dc.contributor.authorViciosa, María Teresa
dc.contributor.authorAffouard, Frédéric
dc.contributor.authorCorreia, Natália T.
dc.contributor.institutionLAQV@REQUIMTE
dc.contributor.institutionDQ - Departamento de Química
dc.contributor.institutionDCM - Departamento de Ciência dos Materiais
dc.contributor.institutionCENIMAT-i3N - Centro de Investigação de Materiais (Lab. Associado I3N)
dc.contributor.pblMDPI AG
dc.date.accessioned2023-06-29T22:17:43Z
dc.date.available2023-06-29T22:17:43Z
dc.date.issued2023-04-22
dc.descriptionco-financed by the ERDF under the PT2020 Partnership Agreement (POCI-01-0145-FEDER—007265). This research was funded by the Interreg 2 Seas program 2014–2020, and co-funded by the European Regional Development Fund (FEDER) under subsidy contract 2S01-059_IMODE and 2S07-033_ Site Drug. This research was funded by the Program PHC PESSOA 2018 project nbr 4340/40868R. This research was funded by National Funds through FCT—Portuguese Foundation for Science and Technology, reference, LA/P/0056/2020, UIDB/50025/2020-2023, and PTNMR (ROTEIRO/0031/2013), co-financed by ERDF through COMPETE 2020, Portugal, POCI and PORL and FCT through PIDDAC (POCI-01-0145-FEDER-007688). Publisher Copyright: © 2023 by the authors.
dc.description.abstractA rational design of drug delivery systems requires in-depth knowledge not only of the drug itself, in terms of physical state and molecular mobility, but also of how it is distributed among a carrier and its interactions with the host matrix. In this context, this work reports the behavior of simvastatin (SIM) loaded in mesoporous silica MCM-41 matrix (average pore diameter ~3.5 nm) accessed by a set of experimental techniques, evidencing that it exists in an amorphous state (X-ray diffraction, ssNMR, ATR-FTIR, and DSC). The most significant fraction of SIM molecules corresponds to a high thermal resistant population, as shown by thermogravimetry, and which interacts strongly with the MCM silanol groups, as revealed by ATR-FTIR analysis. These findings are supported by Molecular Dynamics (MD) simulations predicting that SIM molecules anchor to the inner pore wall through multiple hydrogen bonds. This anchored molecular fraction lacks a calorimetric and dielectric signature corresponding to a dynamically rigid population. Furthermore, differential scanning calorimetry showed a weak glass transition that is shifted to lower temperatures compared to bulk amorphous SIM. This accelerated molecular population is coherent with an in-pore fraction of molecules distinct from bulklike SIM, as highlighted by MD simulations. MCM-41 loading proved to be a suitable strategy for a long-term stabilization (at least three years) of simvastatin in the amorphous form, whose unanchored population releases at a much higher rate compared to the crystalline drug dissolution. Oppositely, the surface-attached molecules are kept entrapped inside pores even after long-term release assays.en
dc.description.versionpublishersversion
dc.description.versionpublished
dc.format.extent28
dc.format.extent7509338
dc.identifier.doi10.3390/pharmaceutics15051320
dc.identifier.issn1999-4923
dc.identifier.otherPURE: 64822664
dc.identifier.otherPURE UUID: 60ed8a3f-f1aa-45ee-a94b-f46883e2b101
dc.identifier.otherScopus: 85160394158
dc.identifier.otherWOS: 000997952200001
dc.identifier.otherPubMed: 37242562
dc.identifier.otherPubMedCentral: PMC10222570
dc.identifier.otherORCID: /0000-0002-1487-0889/work/151422189
dc.identifier.urihttp://hdl.handle.net/10362/154626
dc.identifier.urlhttps://www.scopus.com/pages/publications/85160394158
dc.language.isoeng
dc.peerreviewedyes
dc.relationFunding Information: info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UID%2FQUI%2F50006%2F2019/PT
dc.relationinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F00100%2F2020/PT
dc.relationCentro de Química Estrutural
dc.relationCentro de Química Estrutural
dc.relationPortuguese Nuclear Magnetic Resonance Network
dc.relationEstratégias de estabilização de fármacos em estados de biodisponibilidade potencialmente melhorada: correlação entre mobilidade molecular e mecanismos de libertação.
dc.relationMesoporous carbon for biomass transformation- a world of efficient, cheap and sustainable catalytic possibilities
dc.relationinfo:eu-repo/grantAgreement/FCT/Investigador FCT/IF%2F01242%2F2014%2FCP1224%2FCT0008/PT
dc.subjectamorphous state
dc.subjectdrug delivery development
dc.subjectdrug release
dc.subjectdrug-carrier multiple interactions
dc.subjectmolecular mobility
dc.subjectsimvastatin
dc.subjectPharmaceutical Science
dc.titleEvidence of Strong Guest–Host Interactions in Simvastatin Loaded in Mesoporous Silica MCM-41en
dc.typejournal article
degois.publication.issue5
degois.publication.titlePharmaceutics
degois.publication.volume15
dspace.entity.typePublication
oaire.awardNumberUIDB/00100/2020
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oaire.awardNumberIF/01242/2014/CP1224/CT0008
oaire.awardTitleCentro de Química Estrutural
oaire.awardTitleCentro de Química Estrutural
oaire.awardTitlePortuguese Nuclear Magnetic Resonance Network
oaire.awardTitleEstratégias de estabilização de fármacos em estados de biodisponibilidade potencialmente melhorada: correlação entre mobilidade molecular e mecanismos de libertação.
oaire.awardTitleMesoporous carbon for biomass transformation- a world of efficient, cheap and sustainable catalytic possibilities
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F00100%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F00100%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/9444 - RNIIIE/PINFRA%2F22161%2F2016/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT//SFRH%2FBD%2F114653%2F2016/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/Investigador FCT/IF%2F01242%2F2014%2FCP1224%2FCT0008/PT
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream9444 - RNIIIE
oaire.fundingStreamInvestigador FCT
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