Investigation of the mechanism of enantioseparation of some drug compounds by considering the mobile phase in HPLC by molecular dynamics simulation
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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.
KeywordsDrug enantiomers Mobile phase effect Elution order Molecular dynamics simulation (MD) Docking
This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.
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The authors declare that they have no conflict of interest.
This article does not contain any studies with human participants or animals performed by any of the authors.
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