1.
J Mol Model
; 25(9): 297, 2019 Sep 03.
Article
in English
| MEDLINE
| ID: mdl-31482325
ABSTRACT
The separation mechanism of chiral drugs in high-pressure liquid chromatography is yet ambiguous. Computational chemistry helps to gain insights about chiral drug separations. The interaction between the 13 drug enantiomers and cellulose tris (3, 5-dimethyl phenyl carbamate) (chiral cel OD) as chiral stationary phase in 3 mobile phases was assayed by AutoDock and LAMMPS simulations. It is found that not only the structure of 2 enantiomers but also the mobile phase has an important role in enantioseparations and sometimes may invert the elution order. The molecular dynamics simulation is a comprehensive method that can be used to investigate the chiral drug enantioseparation mechanism in HPLC.