Molecular Modeling of Enantioseparation of Phenylazetidin Derivatives by Cyclodextrins

β-Lactams are one of the most widely used types of antibiotics. As β-lactams are chiral, the enantiomeric separation of these compounds was investigated using cyclodextrins, frequently used as chiral separators. Molecular modeling methods were utilized in order to predict possible enantioseparation of four model compounds. Our results revealed that permethylated β-cyclodextrin is more likely to chirally separate the phenylazetidin derivates than the parent β-cyclodextrin. LC experiments using cyclodextrin as chiral stationary phase in most cases confirmed our prediction; however, more experiments and statistical evaluation of the results are needed in order to judge the prediction power of the molecular dynamic method.