Optimizing Solvent Systems for Effective Lutein Solvation: A Molecular Dynamics Approach Using 2‐Methyl Tetrahydrofuran, Deep Eutectic Solvent, Microemulsion, and Hexane

Abstract The critical importance of solvent selection in lutein solvation lies in its significant commercial value and health benefits. This study employs molecular dynamics (MD) simulations to elucidate the atomic‐level interactions of lutein with 2‐methyl tetrahydrofuran (2‐MeTHF), a microemulsion system (Tween 80: n‐propanol: isoamyl acetate: water), a deep eutectic solvent (DES) (choline chloride: glucose, 1:3 molar ratio), and hexane. This study addresses the gap in atomic‐scale understanding of lutein‐solvent interactions by providing a comparative analysis. MD simulations offer comprehensive insights into structural properties, such as radial distribution functions (RDF), hydrogen bonding (H‐bonding) dynamics, and transport properties like mean square displacement (MSD) within these solvent systems. The analysis reveals that DES exhibits the highest suitability for lutein solvation among the solvents studied, suggesting its potential to enhance extraction efficiency while significantly reducing environmental impact, which is validated by experimental literature. These findings contribute to developing more efficient, sustainable, and environmentally friendly extraction techniques for lutein and similar bioactive compounds, potentially benefiting the extraction of other xanthophylls and structurally related molecules.