RT info:eu-repo/semantics/article
T1 Nature's tool kit: Designing biocompatible and affordable NADES for sustainable extraction of plant bioactives
A1 Huerta Sainz, Sergio de la
A1 Escobedo Monge, María Antonieta
A1 Marcos Villa, Pedro A.
A1 Esteban-Ollo, José Antonio
A1 Montejo-Gil, Laura
A1 Conde-Rioll, María
A1 Atilhan, Mert
A1 Bol Arreba, Alfredo
A1 Aparicio Martínez, Santiago
K1 Plant metabolite extraction
K1 Natural Deep Eutectic Solvents (NADES)
K1 COSMO-based design
K1 Sustainable extraction
K1 Bioactive compounds
K1 Disolventes
K1 Solvents
K1 Extracción (Química)
K1 Extraction (Chemistry)
AB Conventional extraction of valuable plant compounds often relies on hazardous volatile organic solvents (VOCs), posing environmental and health risks. This study explores a sustainable alternative using Natural Deep Eutectic Solvents (NADES) designed in-silico through the Conductor-like Screening Model for Realistic Solvents methodology (COSMO-RS) for efficient extraction of target plant metabolites. A library of NADES with varying compositions was designed using COSMO-RS to predict their physicochemical properties and affinity for target natural compounds, selecting the most promising candidates in terms of versatility, cost-effectiveness and biocompatibility. To complete the study, a predictive Artificial Intelligence based method (Decision Trees) was developed for reverse design of NADES for target bioactive compounds from energetic and structural molecular descriptors. From a compendium of 58 plant metabolites of interest and 66 natural compounds as NADES components, nearly 3000 solubility in silico tests were conducted and a total of 12 NADES were selected. Three solubility models were created, and a clear dependance of the target compound properties was observed.
PB Elsevier
SN 2950-3574
YR 2025
FD 2025-03
LK https://hdl.handle.net/10259/11438
UL https://hdl.handle.net/10259/11438
LA eng
NO This work was supported by the Junta de Castilla y León (Spain, Project NADESforNature, Ref.: BU047P23); and the European Union (Horizon Program, Ref: HORIZON-CL4–2022-RESILIENCE-01-Convert2green-GA 101092347).
DS Repositorio Institucional de la Universidad de Burgos
RD 12-may-2026