Towards a rational design of natural deep eutectic solvents for the extraction of polyphenols from Luma apiculata

In this article, we present a complementary experimental and theoretical study for designing a task-specific medium for the ultrasound extraction of polyphenols of Luma apiculata. Our results reveal that choline chloride-based DESs are suitable candidates as extraction media. To capture the role of the solvent in the extraction process, we employed molecular dynamics simulation of a model solute surrounded by different DESs. Results showed that an adequate DES should have an organic acid, an amine or quaternary ammonium salt, a content of water for the formation of the eutectic mixture, and an acidic anion. The importance and role of each component could be rationalized by their synergetic solvation of the polyphenols.