2026-04-21T04:30:01Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/114382026-02-27T01:05:47Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330
Huerta Sainz, Sergio de la
Escobedo Monge, María Antonieta
Marcos Villa, Pedro A.
Esteban-Ollo, José Antonio
Montejo-Gil, Laura
Conde-Rioll, María
Atilhan, Mert
Bol Arreba, Alfredo
Aparicio Martínez, Santiago
2026-02-26T08:14:57Z
2026-02-26T08:14:57Z
2025-03
2950-3574
https://hdl.handle.net/10259/11438
10.1016/j.scowo.2024.100043
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.
eng
http://creativecommons.org/licenses/by-nc-nd/4.0/
info:eu-repo/semantics/embargoedAccess
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Plant metabolite extraction
Natural Deep Eutectic Solvents (NADES)
COSMO-based design
Sustainable extraction
Bioactive compounds
Nature's tool kit: Designing biocompatible and affordable NADES for sustainable extraction of plant bioactives
info:eu-repo/semantics/article