Novel ternary deep eutectic solvent for simultaneous extraction of active compounds and cellulose nanofibers from...

Designing deep eutectic solvent (DES) at the molecular level to enhance extraction efficiency was considered to be a promising method. In this study, novel ternary DES containing sorbitol (Sor) was designed, which was used to extract active compounds and prepare cellulose nanofibers from roses. Molecular dynamics (MD) were employed to screen the optimal extraction solvent. The results indicated that ChCl:LA:Sor (1:2:1) exhibited the highest interaction energy with the active compounds, reaching -1336.76 kJ/mol. This was because the multi-hydroxyl structure of Sor formed stronger hydrogen bond interactions during the extraction. The DES was combined with ultrasonic-assisted extraction (UAE) for the extraction process from rose petals. ChCl:LA:Sor (1:2:1) was proved to be the extremely promising extraction solvent, with total phenolic content (TPC) and total flavonoid content (TFC) being 150.28 mg GAE/g DW and 72.88 mg RE/g DW, respectively. The addition of Sor maximized extraction efficiency with an improvement of up to 28 %. The microscopic morphology of the rose petals extracted by DES was found to have a dense fiber network structure. The CrI after processing increased by 15 %, proving the retention of the fiber structure. Finally, the multi-site cooperative extraction dominated by hydrogen bond interactions was analyzed by density functional theory (DFT). The polar groups with higher electrostatic potential in the DES attracted each other, generating a binding energy dominated by hydrogen bond interactions, reaching -77.62 kcal/mol. This achieved efficient extraction of active components and the removal of amorphous regions.