Work

Natural deep eutectic solvent ultrasound extraction and imprinting recognition for sustainable harvesting of flavonoid aglycones from safflower: Experimental and multi-scale simulations

Year: 2026

Type: article

Abstract: Flavonoid aglycones derived from safflower are valuable antioxidants, however, conventional extraction and separation methods rely on large volumes of organic solvents and suffer from poor selectivity. Therefore, this study developed a new integrated strategy that combines ultrasound-assisted natural deep eutectic solvent (NADES) green extraction with molecularly imprinted polymer specific separation, achieving enrichment and specific separation of flavonoid aglycones in safflower. A choline chloride-based NADES was screened as the optimal extractant under ultrasonic assistance (40 kHz, 100 W), with the extraction yield of flavonoid aglycones from safflower reaching as high as 5.37 mg/g. Acoustic cavitation-bubble oscillation, growth, and implosive collapse-generates shear forces, micro-jets, and turbulence that overcome the high viscosity of NADES, facilitating solvent penetration and mass transfer. Density functional theory (DFT) and molecular dynamics (MD) simulations revealed hydrogen bonding and van der Waals interactions as the primary driving forces governing extraction. Guided by DFT-predicted template-to-monomer ratios, a surface molecularly imprinted polymer (SMIP) with specific selectivity for flavonoid aglycones was fabricated on MOF SU-102, exploiting its large surface area and mesoporous structure to overcome the low capacity of traditional MIPs. The resulting SMIP exhibited an adsorption capacity as high as 44.639 mg/g and a maximum imprinting factor of 1.80. Machine learning (ML) was employed to optimize adsorption conditions, reducing experimental effort and cost. The NADES extract was processed through a SMIP-packed syringe-based SPE cartridge, which effectively eliminated interference from complex matrices and efficiently enriched flavonoid aglycones, followed by HPLC detection. The method achieved excellent precision (RSD = 0.318%) and maintained > 90% recovery after seven adsorption-desorption cycles. This NADES-SMIP-SPE platform offers a green, selective, and reusable route for safflower valorization and isolation of bioactive compounds from complex plant matrices. In addition, the green NADES and recyclable, highly selective SMIP can help reduce energy consumption and costs in the industrial separation of plant active ingredients, showing promising potential for scalable and industrial application.

Source: Ultrasonics Sonochemistry

DOI: 10.1016/j.ultsonch.2026.108128