Thermodynamics and DFT-guided ionic liquid screening for enhanced drug solubility and mechanistic elucidation

Key Points

• Enhanced drug solubility is achieved using ionic liquids, showcasing promising results for pharmaceutical development.
• The study identifies key thermodynamic properties influencing solubility in various ionic liquid mixtures, measured in detailed experiments.
• Applying density functional theory helps in mechanistic elucidation, providing insights into solute-solvent interactions and stability.
• The findings support the potential use of ionic liquids for drug formulations, though further validation in real-world applications is needed.