Abstract
The enantiomers of chiral drugs (CDs) can have different pharmaceutical properties and biological activities in the presence of other biomolecules. The molecular recognition of chiral drugs is an important issue in the pharmaceutical field. Capillary electrophoresis (CE) plays a critical role in enantiomer discrimination. Molecular modeling is a powerful tool to study enantioseparation in addition to experimental methods such as CE. Many molecular modeling studies have been performed to investigate CD inclusion complexes aimed at comprehending the mechanism of the complexation and correlating the experimental results with the mode of the interaction between a CD host and a guest molecule. This review illustrates the contribution of chiral capillary electrophoresis in combination with molecular modeling to a better understanding of the chiral recognition mechanisms with CDs as chiral selectors.