A theoretical study on lidocaine solubility in deep eutectic solventsElectronic supplementary information (ESI) available: Table S1 (force field parameterization); Table S2 (systems used for molecular dynamics simulations). See DOI: 10.1039/c8cp05641b

The solvation of lidocaine in two selected deep eutectic solvents is studied using density functional theory and molecular dynamics methods. The intermolecular forces between lidocaine and the involved molecules are analysed in terms of van der Waals and hydrogen bond interactions. The structure, composition and properties of the lidocaine solvation shells are analysed together with the possible lidocaine clustering. The changes in the solvent structures upon lidocaine solution are also studied. The reported results show that the effective solvation of lidocaine in deep eutectics is because of strong solute-solvent intermolecular interactions accompanied by a slight volume expansion and minor solvent structural changes, thus confirming deep eutectics as suitable media for developing pharmaceutical applications. The solvation of lidocaine in two selected deep eutectic solvents is studied using density functional theory and molecular dynamics methods.