Evaluation of the experimental and computed properties of choline chloride-water formulated deep eutectic solvents

In this study, experimental and computed IR and Raman spectroscopic techniques helped to prove how water as a sole hydrogen bond donor (HBD) participates to form a deep eutectic solvent. Interactions among the components and contributions of the water and chloride have been successfully illustrated by quantum chemical (QC) and radial distribution function (RDF) calculations. These studies suggested that the spontaneous intercalation of water molecules with choline chloride (ChCl) helps to attain the stable cluster structure, where Cl- works as a bridge among the Ch+ and water molecules. Hydrogen bonds played major roles to form the water-based DESs. Solubilities of the studied drug molecules were found to be 1.3 to 6.7 times higher in the solvents than their solubilities in water. Cell viability assay of the WDES1 (1:3 ChCl:H2O) compared to dimethyl sulfoxide (DMSO) against HEK293 cell line proved that the solvent is applicable to the biological system. The RDF analysis from MD simulation suggest the spontaneous intercalation of water molecule in Choline Chloride structure disrupted the ordered structure as well as the Cl-, working as bridge in between Ch+ and water