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

ABSTRACT: 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.

Palavras-chave

Microalgae Tetraselmis Tetradesmus obliquus Chlorococcum amblystomatis Supercritical carbon dioxide Pretreatments Cytotoxicity

URI

http://hdl.handle.net/10400.9/6165

Citação

Vladic, 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

Projetos de investigação

Green Solvents for Sustainable Production of Microalgae Products with Enhanced Properties

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Editora

American Chemical Society

DOI

10.1021/acssuschemeng.5c09964

Coleções

UB - Artigos em revistas internacionais

Licença CC

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