Enantioselective Liquid–Liquid Extraction of Omeprazole Enantiomers Using Chiral Deep Eutectic Solvents

Enantioselective omeprazole (OM), an antiulcer medication, was employed with chiral deep eutectic solvents (DESs), such as R-menthol + acetic acid in a 1:1 molar ratio (DES1), R-menthol + lauric acid in a 2:1 molar ratio (DES2), and R-menthol + pyruvic acid in a 1:2 molar ratio (DES3), via liquid–liquid extraction. In this study, molecular dynamics simulations were used to examine the extraction efficacy (E_R/S) and chiral selectivity of the three chiral DESs. According to our research, DES1 and DES3 exhibit the highest S-omeprazole (OMS) selectivity and E_R/S, respectively. Furthermore, the extraction mechanism of the OMS was examined using radial and combined distribution functions and the number of H-bonds. According to calculations of the nonbonded interaction energies (E_Tot) between the DES species and R/S enantiomers of OM, DES3 exhibited the highest E_Tot. Likewise, the order of DES3 > DES1 > DES2 is observed for the diffusivity selectivity of the OMS over the OMR. So it can be said that the absorption rate of the OMS is higher than that of the OMR in DES3 compared to DES1 and DES2. These results provide a reference for enantioselective omeprazole extraction on an industrial scale.