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Pretreatment Tunes scCO2 Extract Composition and Bioactivity in Three Microalgae: Chemometric and Molecular Docking Insights

2025-11Journal article Open access
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datacite.subject.fosEngenharia e Tecnologia::Engenharia Química
datacite.subject.fosEngenharia e Tecnologia::Outras Engenharias e Tecnologias
datacite.subject.sdg12:Produção e Consumo Sustentáveis
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.authorKaradžić Banjac, Milica
dc.contributor.authorIvkovic, Milena
dc.contributor.authorPereira, Hugo
dc.contributor.authorGouveia, Luisa
dc.date.accessioned2025-12-11T12:05:23Z
dc.date.available2025-12-11T12:05:23Z
dc.date.issued2025-11
dc.description.abstractABSTRACT: This 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 (3 beta)-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.identifier.citationVladic, J., Radman, S., Zizak, Z., Stanojkovic, T., Zloh, M., Jerkovic, I., Karadzic, M., Ivkovic, M., Pereira, H., & Gouveia, L. (2025). Pretreatment tunes scCO₂ extract composition and bioactivity in three microalgae: Chemometric and molecular docking insights. In: ACS Sustainable Chemistry & Engineering, Nov. 2025 [Early Access]. https://doi.org/10.1021/acssuschemeng.5c09964
dc.identifier.doi10.1021/acssuschemeng.5c09964
dc.identifier.issn2168-0485
dc.identifier.urihttp://hdl.handle.net/10400.9/6165
dc.language.isoeng
dc.peerreviewedyes
dc.publisherAmerican Chemical Society
dc.relationGreen Solvents for Sustainable Production of Microalgae Products with Enhanced Properties
dc.relation.hasversionhttps://pubs.acs.org/doi/10.1021/acssuschemeng.5c09964?src=getftr&utm_source=clarivate&getft_integrator=clarivate
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectMicroalgae
dc.subjectTetraselmis
dc.subjectTetradesmus obliquus
dc.subjectChlorococcum amblystomatis
dc.subjectSupercritical carbon dioxide
dc.subjectPretreatments
dc.subjectCytotoxicity
dc.titlePretreatment Tunes scCO2 Extract Composition and Bioactivity in Three Microalgae: Chemometric and Molecular Docking Insightseng
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleGreen Solvents for Sustainable Production of Microalgae Products with Enhanced Properties
oaire.awardURIhttp://hdl.handle.net/10400.9/6036
oaire.citation.titleACS Sustainable Chemistry & Engineering
oaire.fundingStreamCEEC IND5ed
oaire.versionhttp://purl.org/coar/version/c_970fb48d4fbd8a85
person.familyNameVladic
person.familyNameZloh
person.familyNameJerkovic
person.familyNameKaradžić Banjac
person.familyNameGouveia
person.givenNameJelena
person.givenNameMire
person.givenNameIgor
person.givenNameMilica
person.givenNameLuisa
person.identifierH-4046-2011
person.identifier.ciencia-id5E11-D9E4-6586
person.identifier.ciencia-id581B-924A-84DD
person.identifier.orcid0000-0002-3891-7266
person.identifier.orcid0000-0002-4848-2737
person.identifier.orcid0000-0002-0727-6662
person.identifier.orcid0000-0002-0514-4033
person.identifier.orcid0000-0003-0196-6360
person.identifier.ridD-6439-2017
person.identifier.scopus-author-id7004135834
relation.isAuthorOfPublicationb3da1cb4-4933-4d6e-9c11-69e69c370b05
relation.isAuthorOfPublication60c9bd4b-0921-4894-9f4d-3784ec742bc4
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relation.isAuthorOfPublication63dcbe08-14df-4886-98b7-2945cbe0e062
relation.isAuthorOfPublication.latestForDiscoveryb3da1cb4-4933-4d6e-9c11-69e69c370b05
relation.isProjectOfPublication30b9f351-3530-40be-b892-57337ed85f62
relation.isProjectOfPublication.latestForDiscovery30b9f351-3530-40be-b892-57337ed85f62

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