| Literature DB >> 31482325 |
Hamideh Barfeii1, Zahra Garkani-Nejad2, Vahid Saheb1.
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.Entities:
Keywords: Docking; Drug enantiomers; Elution order; Mobile phase effect; Molecular dynamics simulation (MD)
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Year: 2019 PMID： 31482325 DOI： 10.1007/s00894-019-4184-3
Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810