Tailor-Made Deep Eutectic Solvents Designed via COSMO-RS for Enhanced Polyphenol Extraction from Lethariella cladonioides

Lethariella cladonioides (Nyl.) Krog (EE) proved to be a prolific source of polyphenols. UHPLC-Q-TOF-MS/MS was used to identify 38 polyphenolic compounds in L. cladonioides and determined the fragmentation pathways of its unique compounds (Vermicularin). The chosen polyphenols were utilized in the COSMO-RS method to tailor the most appropriate deep eutectic solvent (DES) for L. cladonioides . The Materials Studio program was used to construct virtual cluster molecules from 34 types of DESs and the 8 chosen polyphenols. The 17 DESs were configured and used to extract the polyphenols. The results indicated that choline chloride-ethanol amine exhibited outstanding dissolution effects. Furthermore, ultrasound-assisted DES extraction process parameters were optimized using response surface methodology, including ultrasound time, ultrasound power, and temperature and the optimization significantly increased the total phenol content to 41.17 ± 0.24 mg GAE/g. In the study, 38 polyphenol components in L. cladonioides were analyzed by mass spectrometry and ChCl-Eth was successfully screened out as the optimal extraction solvent based on the modeling, providing new ideas for the application of molecular simulation in the field of polyphenol extraction.