Insight into the Volumetric Properties, Acoustic Properties, Density Functional Theory (DFT) and Molecular Docking of Surface-Active Ionic Liquid (SAIL) [OMim][Br] with <scp>l</scp>-Asparagine and Glycyl-<scp>l</scp>-asparagine

Achieving an optimal design requires a detailed understanding of the interactions at the molecular level between drug molecules and biological membranes. This study focuses on examining the interaction between synthesized methyl imidazolium-based monocationic surface-active ionic liquid, 1-octyl-3-methylimidazolium bromide and how they interacted with glycyl-l-asparagine and l-asparagine. The density and the sound speed measurements were used to calculate thermodynamic parameters such as apparent molar volumes (Vϕ) and apparent molar isentropic compression (Kϕ,s). To enhance comprehension of the molecular interactions between amino acids and ILs in aqueous media, density functional theory (DFT) classical molecular docking (MD) simulations were used. With the help of computational simulations, it is possible to link the hydrophobicity of the amino acids to the kind and intensity of their interactions with ILs in aqueous solutions. This mechanism explains the direction and size of the solubility phenomena seen in [IL + amino acid + water] systems and is controlled by the balance between the competitive interactions of the IL cation, IL anion, and water with the amino acids. The results provide important implications for the design of ionic liquid-based solvents, particularly in tailoring them for specific biochemical applications where optimizing solute–solvent interactions is critical for enhancing system performance.