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Deep Eutectic Solvents for the Extraction of Bioactive Compounds from Natural Sources

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Cross-Field Chemistry".

Deadline for manuscript submissions: 15 November 2025 | Viewed by 3574

Special Issue Editors

Dr. Kristina Radošević

E-Mail Website
Guest Editor
Faculty of Food Technology and Biotechnology, University of Zagreb, Pierottijeva 6, 10000 Zagreb, Croatia
Interests: cell culture media optimization; in vitro ecotoxicology; alternative solvents; extraction of bioactive compounds from different plant materials; valorization of waste/byproducts by applying green principles; biological investigation of extracts; therapeutic applications of plant extracts and novel drug formulations
Dr. Giorgio Grillo

E-Mail Website
Guest Editor
Department of Drug Science and Technology, University of Turin, Via P. Giuria 9, 10125 Turin, Italy
Interests: biomass valorisation; green chemistry; green extraction; green solvents; enabling technologies; process intensification; polyphenols; heterogeneous catalysis; extraction kinetics

Special Issue Information

Dear Colleagues,

We are pleased to invite you to submit original articles or reviews to a Special Issue in Molecules entitled “Deep Eutectic Solvents for the Extraction of Bioactive Compounds from Natural Sources”.

The extraction of bioactive compounds from natural sources is crucial due to the therapeutic, nutritional, and industrial benefits that these compounds possess. Utilizing natural sources reduces reliance on synthetic chemicals and minimizes environmental impact, where the use of deep eutectic solvents (DESs) for the extraction of natural compounds additionally promotes sustainability and the greenness of the process. Innovative applications of DESs in the field of natural product extraction from diverse natural sources such as plants, algae, and microorganisms contribute to the development of medicines, functional foods, and cosmetics.

Research so far demonstrates DESs’ superior extraction efficiencies, particularly for polar and thermolabile compounds, owing to their ability to stabilize bioactive molecules during the extraction process. Notable advantages are also reduced solvent consumption, improved selectivity, and compatibility with environmentally friendly extraction techniques like ultrasound and microwave assistance. DESs surely represent a promising frontier for sustainable and innovative natural product extraction, but the challenges remain in scaling up the process, ensuring the food- and pharmaceutical-grade purity of DESs, and addressing recyclability. 

Therefore, this Special Issue will cover fundamental research as well as practical applications, providing an overview of current state, future developments, and potential applications of deep eutectic solvents in the extraction of natural compounds.

The Special Issue will include several key topics:

  • Development and Characterization of DESs: the design, formulation, and physicochemical properties of DESs tailored for specific bioactive compounds;
  • Mechanisms of Extraction: the molecular interactions between DESs and target compounds, contributing to understanding and optimization of the extraction process;
  • Comparative Analyses: evaluation of DESs against traditional solvents (yield, purity, and environmental impact);
  • Applications in Natural Products: the use of DESs for extracting phenolics, alkaloids, flavonoids, terpenoids, and other high-value bioactives from different natural sources;
  • Sustainability and Green Chemistry: the environmental benefits of DESs (reduced toxicity and potential recyclability).

We would like to invite and encourage you to submit your original articles or reviews. We are look forward to receiving your work.

Dr. Kristina Radošević
Dr. Giorgio Grillo
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • bioactive compounds
  • natural sources
  • biological activity
  • deep eutectic solvents
  • green extraction
  • sustainable solvents
  • natural product valorization

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Published Papers (5 papers)

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Research

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21 pages, 3228 KB  
Article
Synergistic DES–Microwave Fractionation of Agri-Food Biomasses in a Zero-Waste Perspective
by Luca Carlomaria Pariani, Franca Castiglione, Gianmarco Griffini, Letizia Anna Maria Rossato, Eleonora Ruffini, Alberto Strini, Davide Tessaro, Stefano Turri, Stefano Serra and Paola D’Arrigo
Molecules 2025, 30(17), 3588; https://doi.org/10.3390/molecules30173588 - 2 Sep 2025
Viewed by 125
Abstract
The growing demand for sustainable biorefinery approaches calls for efficient, environmentally benign strategies to valorize agricultural residues and ensure their complete utilization. This study explores the combination of deep eutectic solvents (DESs) and microwave heating technology as a greener process for the selective [...] Read more.
The growing demand for sustainable biorefinery approaches calls for efficient, environmentally benign strategies to valorize agricultural residues and ensure their complete utilization. This study explores the combination of deep eutectic solvents (DESs) and microwave heating technology as a greener process for the selective fractionation of agri-food waste residues in a zero-waste perspective. Within this framework, five representative biomasses were thoroughly investigated, namely brewer’s spent grain, raw and parboiled rice husks, rapeseed cakes, and hemp hurds. DES formulation was selected for its ability to solubilize and separate lignocellulosic components, enabling the recovery of a polysaccharide-rich fraction, lignin, and bioactive compounds. DES extraction was performed using both microwave heating and conventional batch heating, enabling a direct comparison of the two methods, the optimization of a more sustainable fractionation process, and the maximization of yields while preserving the functional integrity of the recovered fractions. A comprehensive characterization of the separated fractions was carried out, revealing that the two fractionation methods do not yield significant differences in the composition of the primary components. Moreover, a 13C CP-MAS NMR analysis of the recovered lignins demonstrates how this analytical technique is a real fingerprint for the biomass source. The results demonstrate the great potential of microwave DES-mediated fractionation as a mild, tunable, and sustainable alternative to conventional methods, aligning with green chemistry principles and opening new approaches for the full valorization of waste byproducts Full article
(This article belongs to the Special Issue Deep Eutectic Solvents for the Extraction of Bioactive Compounds from Natural Sources)
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16 pages, 1429 KB  
Article
COSMO-RS Solubility Screening and Coumarin Extraction from Pterocaulon polystachyum with Deep Eutectic Solvents
by Victor Hugo Rodrigues, Arthur Cavassa, Júlia Cardeal, Nathalya Brazil, Helder Teixeira, Gilsane von Poser, Rubem Mário Vargas, Ana Rita Duarte and Eduardo Cassel
Molecules 2025, 30(17), 3468; https://doi.org/10.3390/molecules30173468 - 23 Aug 2025
Viewed by 561
Abstract
Deep eutectic solvents (DESs) have been studied to obtain extracts from medicinal plants, aiming for a more environmentally friendly process. Aligned with this initiative, the use of predictive thermodynamic models for screening the best solvent represents a theoretical action to reduce experimental time [...] Read more.
Deep eutectic solvents (DESs) have been studied to obtain extracts from medicinal plants, aiming for a more environmentally friendly process. Aligned with this initiative, the use of predictive thermodynamic models for screening the best solvent represents a theoretical action to reduce experimental time and cost. Therefore, this study aimed to perform and validate a relative solubility screening of 5-methoxy-6,7-methylenedioxycoumarin and prenyletin-methyl-ether at 313 K in choline chloride, menthol, and betaine-based DES, using the COSMO-RS model in COSMOThermX software. The density of DES was also predicted with a maximum error of 7.31% for this property. Ultrasound-assisted extraction (UAE) with DES at 313 K, 30 min, and a solid/liquid ratio of 1:20 (w/w) was performed to confirm the theoretical solubility results experimentally, as the extracts were analyzed through ultrafast liquid chromatography (UFLC) for coumarin content. For the results, the coumarin molecules presented intense peaks in the nonpolar region of their σ-profile, and the relative solubility screening indicated the DES Men/Lau (2:1), known for its hydrophobic nature and low polarity, as the best DES to solubilize these coumarins. Nevertheless, the UFLC results, and the complementary solubility screening of pigments, showed an interaction preference of this DES with chlorophylls instead of coumarins. This result was corroborated by spectrophotometric analysis of the extracts in UV-Vis, demonstrating that experimental validation is still mandatory in extraction processes and that predictive methodologies such as COSMO-RS should be used as guiding tools and analyzed in a greater context, considering the complexity of plant matrices in the beginning of simulations. Full article
(This article belongs to the Special Issue Deep Eutectic Solvents for the Extraction of Bioactive Compounds from Natural Sources)
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19 pages, 730 KB  
Article
Exploitation of Apulian Salicornia europaea L. via NADES-UAE: Extraction, Antioxidant Activity and Antimicrobial Potential
by Francesco Limongelli, Antonella Maria Aresta, Roberta Tardugno, Maria Lisa Clodoveo, Alexia Barbarossa, Alessia Carocci, Carlo Zambonin, Pasquale Crupi, Manuela Panić, Filomena Corbo and Ivana Radojčić Redovniković
Molecules 2025, 30(16), 3367; https://doi.org/10.3390/molecules30163367 - 13 Aug 2025
Viewed by 489
Abstract
Salicornia europaea L. is a spontaneous halophytic plant, widespread in coastal environments, recognized for its high polyphenol content and bioactivities. In this study, a sustainable extraction strategy was developed by coupling natural deep eutectic solvents (NADESs) with ultrasound-assisted extraction (UAE) to recover bioactive [...] Read more.
Salicornia europaea L. is a spontaneous halophytic plant, widespread in coastal environments, recognized for its high polyphenol content and bioactivities. In this study, a sustainable extraction strategy was developed by coupling natural deep eutectic solvents (NADESs) with ultrasound-assisted extraction (UAE) to recover bioactive compounds from autochthonous S. europaea collected in the Apulia region of southern Italy. Sixty-one NADES combinations were screened using COSMOtherm software, based on the predicted solubility of isorhamnetin, the major flavonol in Salicornia spp, to identify optimal hydrogen-bond donor (HBD) and acceptor (HBA) pairs. Six selected and prepared NADESs (B:CA, B:Suc, ChCl:U, ChCl:Xil, CA:Glc and Pro:MA) were used to extract S. europaea, and the resulting extracts were evaluated for total phenolic content (TPC), antioxidant capacity (DPPH, ABTS, FRAP) and antibacterial activity against four ATCC bacterial strains (Enterococcus faecalis, Escherichia coli, Klebsiella pneumoniae and Staphylococcus aureus). Among the tested extracts, Pro:MA exhibited the highest TPC (6.79 mg GAE/g) and interesting antioxidant activity (DPPH IC50 = 0.09 mg GAE/g; ABTS = 8.12 mg TE/g; FRAP = 2.41 mg TE/g). In the antibacterial assays, the Pro:MA extract demonstrated the highest activity, with minimum inhibitory concentrations (MICs) ranging from 0.1% to 0.4% v/v and minimum bactericidal concentrations (MBCs) from 0.2% to 0.8% v/v. In addition, the Pro:MA extract maintained TPC stability over a 90-day storage period. These findings support the NADES-UAE system as a green and efficient approach for the recovery of bioactive compounds and for the valorization of halophyte plants, such as S. europaea, with promising ready-to-use applications in the food, pharmaceutical and cosmeceutical sectors. Full article
(This article belongs to the Special Issue Deep Eutectic Solvents for the Extraction of Bioactive Compounds from Natural Sources)
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17 pages, 2093 KB  
Article
Deep Eutectic Solvents and Wall-Breaking Technique: A New Frontier in the Extraction of Oleuropein and Flavonoids from Olive Leaves with Superior Antioxidant and Antitumor Potential
by Yan Deng, Junlin Zhou, Jipen Qu, Bixia Wang, Xiao Xu and Chunyan Zhao
Molecules 2025, 30(5), 1150; https://doi.org/10.3390/molecules30051150 - 3 Mar 2025
Cited by 1 | Viewed by 1097
Abstract
The main objectives of this study were to develop an optimized green extraction process to obtain high contents of oleuropein and flavonoids from olive leaves. A deep eutectic solvent (DES) combined with wall-breaking extraction (WBE) was employed. A DES composed of choline chloride [...] Read more.
The main objectives of this study were to develop an optimized green extraction process to obtain high contents of oleuropein and flavonoids from olive leaves. A deep eutectic solvent (DES) combined with wall-breaking extraction (WBE) was employed. A DES composed of choline chloride and ethylene glycol in a 1:2 molar ratio with 30% moisture content outperformed lactic acid and methanol as extraction solvents. The optimal conditions, determined by response surface methodology, were 30% moisture content, 140 s of wall-breaking time, and a 230 mL/g liquid–solid ratio. Under these conditions, 88.87 mg/g DM oleuropein, 4.57 mg/g DM luteolin-7-O-glucoside, and 114.31 mg RE/g total flavonoids were obtained. Among three olive varieties (Arbosana, Arbequina, and Picholine) cultivated in China, young Picholine leaves exhibited the highest contents. The Picholine-enriched extract demonstrated higher antioxidant activity (ABTS•+ 155.10 mg/mL, DPPH• 44.58 mg/mL) compared to other DES-based extracts, although it was lower than that of purified compounds. Furthermore, the CCK-8 assay revealed significant inhibition of Eca-109 human esophageal cells by the Picholine-enriched extract at 25 µg/mL for 24 h, compared to Het-1A cells. This process effectively recovers bioactive compounds from olive by-product, and shows potential for applications in nutritional supplements, cosmetics, and the food industry. Full article
(This article belongs to the Special Issue Deep Eutectic Solvents for the Extraction of Bioactive Compounds from Natural Sources)
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Review

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25 pages, 1264 KB  
Review
Deep Eutectic Solvent Systems as Media for the Selective Extraction of Anti-Inflammatory Bioactive Agents
by Beatriz Giner, Estela Sangüesa, Estefania Zuriaga, Laura Culleré and Laura Lomba
Molecules 2025, 30(16), 3357; https://doi.org/10.3390/molecules30163357 - 12 Aug 2025
Viewed by 659
Abstract
Bioactive compounds (BCs) are naturally occurring molecules found in plants, fungi, and microorganisms that can provide health benefits beyond nutrition. However, in order to administer them, they must be extracted from these organisms. This study reviews the extraction of anti-inflammatory bioactive compounds using [...] Read more.
Bioactive compounds (BCs) are naturally occurring molecules found in plants, fungi, and microorganisms that can provide health benefits beyond nutrition. However, in order to administer them, they must be extracted from these organisms. This study reviews the extraction of anti-inflammatory bioactive compounds using deep eutectic systems (DESs). It was found that DES extraction media can be categorized as either choline chloride-based or natural product-based (e.g., proline, betaine, and lactic acid). Results indicate that extraction yields depended on many factors such as extraction method and DES composition, with values ranging from 0.02 to 200 mg/g. For example, curcumin extraction using ChCl–propylene glycol (1:2), for example, reached 23.1 mg/g, whereas rutin extraction using ChCl–levulinic acid (1:2) achieved 200 mg/g. Regarding this, most of the eutectic mixtures used are choline chloride (ChCl)-based combined with sugars, polyalcohols, organic acids, or even water. Nonpolar DESs combining betaine, L-proline, amino acids, sugars, and organic acids have also been used for the extraction of BCs with anti-inflammatory potential. Although the use of DES offers significant advantages for extraction processes, certain limitations still need to be overcome. This review highlights the comparative advantages of DESs in terms of extraction efficiency and environmental sustainability, offering practical insights for selecting optimal systems to extract anti-inflammatory bioactive compounds. Full article
(This article belongs to the Special Issue Deep Eutectic Solvents for the Extraction of Bioactive Compounds from Natural Sources)
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