Computational simulation reveals enhanced curcuminoid solvation by terpene-fatty acid eutectic solvents, indicating their potential as green extraction media.
Key Points
Investigate the molecular-level interactions and solvation mechanisms of curcuminoid antioxidants in green, natural deep eutectic solvent systems composed of terpenes and fatty acids.
Predicted the solubility of curcumin, demethoxycurcumin, and bisdemethoxycurcumin at infinite dilution using the conductor-like screening model for realistic solvation (COSMO-RS).
Performed molecular dynamics simulations to evaluate structural and dynamical properties, including hydrogen-bonding networks, radial distribution functions (RDF), diffusion coefficients, and mean square displacements.
Hydrophobic eutectic mixtures of monoterpenes and caprylic acid formed stable hydrogen bonds and favorable van der Waals contacts with curcuminoids.
Radial distribution function analyses demonstrated strong spatial correlations between curcuminoid hydroxyl/carbonyl groups and carboxylic oxygen atoms of the eutectic solvent.
Diffusion coefficient and mean square displacement calculations confirmed adequate molecular mobility and dispersion of curcuminoid species within the solvent matrix.