Exploring the molecular mechanism of targeted extraction of novel flavonoid components in licorice using natural deep eutectic solvent

In the previous study of our research group, it was found that choline chloride (ChCl)- glycolic acid (GA) deep eutectic solvent (DES), as a green solvent, has good solubility for licorice flavonoids. However, the molecular mechanism of whether ChCl-GA DES can selectively extract licorice flavonoids is still unclear. Therefore, in this study, ChCl-GA DES was used as the extraction solvent to explore the molecular mechanism of DES-targeted extraction of licorice flavonoids. LC-MS studies have shown that DES exhibits good separation performance for licorice flavonoids and has successfully identified seven novel flavonoid compounds that have not been previously reported in licorice. Molecular dynamics and quantum computational studies have revealed that the favorable molecular interactions between DES and licorice flavonoids are the main reason for their targeted separation. Network pharmacology studies have indicated that licorice flavonoids extracted by DES exhibit significant antioxidant activity, which has been verified through molecular docking and in vitro and in vivo experiments. Based on the findings of this study, it can be concluded that DES holds promise as a new green solvent for the extraction of flavonoid compounds in natural products, suggesting its potential for various applications.