An integrated strategy to obtain ready-to-use carotenoid extract from persimmon (Diospyros kaki Thunb.) using hydrophobic eutectic solvents: From virtual COSMO-SAC screening to atomistic level mechanism.

Persimmon carotenoids are valuable, but the preparation suffers from the abuse of organic solvents, while the emergence of hydrophobic eutectic solvents (HESs) provides a feasible means to obtain ready-to-use extracts. This study developed an integrated strategy for the preparation and preservation of persimmon carotenoid extract using food-compatible HESs without solvent removal. Profiling identified 42 carotenoids (139.2 μg/g) in persimmon powder, with over 85% existing as esterified forms. Menthol and ethyl hexanoate (molar ratio of 1:1) were selected as the optimal HES via COSMO-SAC high-throughput virtual screening and experimental validation. The dissolution behavior of carotenoids in HESs was regulated by van der Waals interaction and hydrogen-bond anchoring, as evidenced by molecular dynamics simulations. Furthermore, the artificial neural network-genetic algorithm showed alternative potential to response surface methodology in the modeling and optimization of extraction process. The established strategy provides a referenceable means for the rational design and mechanistic analysis of phytochemical extraction.