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Synthesis, characterization, hirshfeld surface analysis of V-substituted keggin polyoxotungstates and Ca2+-ATPase inhibiting potential

2026-10Artigo científico Acesso aberto
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datacite.subject.sdg03:Saúde de Qualidade
datacite.subject.sdg09:Indústria, Inovação e Infraestruturas
datacite.subject.sdg04:Educação de Qualidade
dc.contributor.authorMeskini, Islem
dc.contributor.authorFraqueza, Gil
dc.contributor.authorCapet, Frédéric
dc.contributor.authorAureliano, Manuel
dc.contributor.authorAyed, Brahim
dc.date.accessioned2026-07-01T11:49:23Z
dc.date.available2026-07-01T11:49:23Z
dc.date.issued2026-10
dc.description.abstractPolyoxometalates (POMs) biological and biomedical applications have attracted increasing attention over the past decades. Polyoxometalates are inorganic transition metal oxygen clusters characterized by having multiple structures and tunable electronic properties that are well-known to be effective inhibitors of many enzymes, such as ATPases. Herein, a new hybrid POM of the Keggin type, Vanadium-substituted Keggin polyoxotungstate, namely (C₆H₁₅N)₄(C₆H₁₆N)₆(VW₁₂O₄₀)₂⋅4H₂O, was synthesized via wet-chemical methods in aqueous solution. Its purity was confirmed, and the compound was fully characterized by single-crystal X-ray diffraction, infrared spectroscopy, UV–visible spectroscopy, and thermogravimetric analysis. The Keggin-type compound exhibited a half maximal inhibitory concentration (IC50) value of 8.25 μM toward calcium adenosine triphosphatase (Ca2+- ATPase) inhibition, as measured spectrophotometrically using a coupled pyruvate kinase/lactate dehydrogenase enzyme assay. Hirshfeld surface analysis was employed to investigate intermolecular interactions within the crystal structure, revealing differences in hydrogen bonding and oxygen-based contacts. These structural features may suggest a possible relationship with the observed biological activity; however, no direct correlation with Ca2+-ATPase inhibition can be firmly established from the present data. Therefore, the observed relationships should be considered preliminary and structural in nature, rather than mechanistic. Further computational and biological studies are required to clarify the role of these interactions in enzyme inhibition.eng
dc.description.sponsorshipUID/04326/2025; UID/PRR/04326/2025
dc.identifier.doi10.1016/j.jinorgbio.2026.113367
dc.identifier.issn0162-0134
dc.identifier.urihttp://hdl.handle.net/10400.1/29183
dc.language.isoeng
dc.peerreviewedyes
dc.publisherElsevier
dc.relationCentre for Marine and Environmental Research
dc.relation.ispartofJournal of Inorganic Biochemistry
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectVanadium substituted Keggin
dc.subjectPolyoxometalates
dc.subjectHybrid polyoxometalates
dc.subjectCalcium ATPase inhibition
dc.subjectPolyoxometalate synthesis
dc.subjectEnzyme coupled assay
dc.subjectHirshfeld surface analysis
dc.titleSynthesis, characterization, hirshfeld surface analysis of V-substituted keggin polyoxotungstates and Ca2+-ATPase inhibiting potentialeng
dc.typejournal article
dspace.entity.typePublication
oaire.awardNumberLA/P/0101/2020
oaire.awardTitleCentre for Marine and Environmental Research
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/LA%2FP%2F0101%2F2020/PT
oaire.citation.startPage113367
oaire.citation.titleJournal of Inorganic Biochemistry
oaire.citation.volume283
oaire.fundingStream6817 - DCRRNI ID
oaire.versionhttp://purl.org/coar/version/c_970fb48d4fbd8a85
person.familyNameFraqueza
person.familyNameAureliano
person.givenNameGil
person.givenNameManuel
person.identifier1179689
person.identifier584146
person.identifier.ciencia-id1317-C7C9-5BDA
person.identifier.ciencia-idAA14-3490-DC5E
person.identifier.orcid0000-0003-2969-9292
person.identifier.orcid0000-0003-4858-3201
person.identifier.ridA-3552-2013
person.identifier.ridI-3283-2012
person.identifier.scopus-author-id54683851800
person.identifier.scopus-author-id6603412860
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
relation.isAuthorOfPublication9e7ef53d-b79c-4446-9093-0611980e6ecd
relation.isAuthorOfPublicationbb413661-7edd-4b57-8338-33889cfd05db
relation.isAuthorOfPublication.latestForDiscovery9e7ef53d-b79c-4446-9093-0611980e6ecd
relation.isProjectOfPublication794d4c77-c731-471e-bc96-5a41dcd3d872
relation.isProjectOfPublication.latestForDiscovery794d4c77-c731-471e-bc96-5a41dcd3d872

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