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Pretreatment tunes scCO2 extract composition and bioactivity in three microalgae: chemometric and molecular docking insights

2025-11-28Artigo científico Acesso restrito
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datacite.subject.sdg14:Proteger a Vida Marinha
datacite.subject.sdg12:Produção e Consumo Sustentáveis
datacite.subject.sdg09:Indústria, Inovação e Infraestruturas
dc.contributor.authorVladic, Jelena
dc.contributor.authorRadman, Sanja
dc.contributor.authorBesu, Irina
dc.contributor.authorStanojkovic, Tatjana
dc.contributor.authorZloh, Mire
dc.contributor.authorJerkovic, Igor
dc.contributor.authorBanjac, Milica Karadzic
dc.contributor.authorIvkovic, Milena
dc.contributor.authorPereira, Hugo
dc.contributor.authorGouveia, Luisa
dc.date.accessioned2026-03-12T13:06:38Z
dc.date.available2026-03-12T13:06:38Z
dc.date.issued2025-11-28
dc.description.abstractThis study explores the impact of enzymatic (ENZ), microwave (MW), and ultrasound (US) pretreatments on supercritical CO2 (scCO2) extraction efficiency, chemical composition, and cytotoxic activity of Tetraselmis sp., Tetradesmus obliquus, and Chlorococcum sp. Pretreatments significantly enhanced extraction yields, with ENZ being most effective for Tetraselmis and Chlorococcum, and MW for T. obliquus. UPLC-HRMS profiling revealed species- and pretreatment-specific shifts: ENZ and US improved pigment recovery in Tetraselmis, while MW enriched carotenoids and chlorophyll derivatives. In Chlorococcum, MW boosted pigment diversity, whereas ENZ and US favored fatty acid derivatives in the extracts. Multivariate analysis confirmed significant compositional changes, particularly after ENZ and MW pretreatments. Tetraselmis extracts, especially those pretreated with MW, exhibited the strongest cytotoxic activity and highest selectivity indices against HeLa and MDA-MB-453 cancer cell lines. Correlation analysis identified compounds such as 2,3-dihydroxypropyl stearate, fucoxanthin, and (3β)-3-hydroxystigmast-5-en-7-one as strongly linked to cytotoxicity. Molecular docking further showed that abundant compounds in Tetraselmis extracts have high predicted affinities for cancer-related targets (e.g., BCL2, EGFR, PDK1). The results suggest that cytotoxic effects arise from both specific bioactive compounds and their synergistic interactions. These findings show that pretreatments can purposefully tune scCO2 extracts and provide a data-driven basis for designing more sustainable microalgal extraction workflows.eng
dc.description.sponsorship10.54499/2022.04909.CEECIND/CP1725/CT0014; UID/50006/2023
dc.identifier.doi10.1021/acssuschemeng.5c09964
dc.identifier.eissn2168-0485
dc.identifier.issn2168-0485
dc.identifier.urihttp://hdl.handle.net/10400.1/28417
dc.language.isoeng
dc.peerreviewedyes
dc.publisherAmerican Chemical Society (ACS)
dc.relation.ispartofACS Sustainable Chemistry & Engineering
dc.rights.uriN/A
dc.subjectTetraselmis
dc.subjectTetradesmus
dc.subjectChlorococcum
dc.subjectSupercritical CO2
dc.subjectPretreatments
dc.subjectCytotoxicity
dc.subjectUHPLC
dc.titlePretreatment tunes scCO2 extract composition and bioactivity in three microalgae: chemometric and molecular docking insightseng
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage21256
oaire.citation.issue49
oaire.citation.startPage21239
oaire.citation.titleACS Sustainable Chemistry & Engineering
oaire.citation.volume13
oaire.versionhttp://purl.org/coar/version/c_970fb48d4fbd8a85
person.familyNamePereira
person.familyNameGouveia
person.givenNameHugo
person.givenNameLuisa
person.identifier282781
person.identifierH-4046-2011
person.identifier.ciencia-id331E-84FD-2F34
person.identifier.ciencia-id581B-924A-84DD
person.identifier.orcid0000-0002-1369-2099
person.identifier.orcid0000-0003-0196-6360
person.identifier.ridE-9360-2015
person.identifier.scopus-author-id54080259900
person.identifier.scopus-author-id7004135834
relation.isAuthorOfPublicationebcb2180-5235-4502-b562-cd1e7786e6f9
relation.isAuthorOfPublicationf559d57b-b659-4d65-bf6c-698bf99e729b
relation.isAuthorOfPublication.latestForDiscoveryebcb2180-5235-4502-b562-cd1e7786e6f9

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