New insight into molecular interactions of surface-active ionic liquid (SAIL) with some biomolecules: Experimental and computational approaches

Understanding the influence of ionic liquids (ILs) on the solubility of biomolecules in aqueous solutions is crucial for designing and optimizing novel biotechnological processes. However, the molecular-level mechanisms underlying this influence remain inconclusive and not fully elucidated. To contribute toward the understanding of molecular interactions between amino acids and ionic liquid in aqueous media, measurements of the densities and speeds of sound for L-serine and glycyl-L-serine in (0.00, 0.005, 0.01, 0.03, and 0.05) mol·kg⁻¹ aqueous solutions of 1-octyl-3-methylimidazolium bromide were conducted at T = (288.15, 298.15, 308.15, and 318.15) K. From experimental data various thermodynamics paramours such as apparent molar volume (V_ϕ), the partial molar volume ($V_{\varphi }^0$), standard partial molar volumes of transfer ($\Delta V_{\varphi }^0$) partial molar isentropic compression (K_ϕ,s) and partial molar isentropic compression of transfer ($\Delta K_{\varphi ,S}^0$) have been examined. Along with experiment results, computational tools were also utilized for a deeper understanding of the molecular changes. From density functional theory (DFT), the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were calculated and utilized to obtain molecular descriptors such as ionization energy (I), electron affinity (A), hardness (η), softness (S), chemical potential (μ), and electronegativity (χ). Thermochemical properties, including change in enthalpy (ΔH), and change in Gibbs free energy (ΔG), were predicted. Molecular docking studies were used to analysis the molecular interaction of ionic liquid with I-Motif structure and structural changes.