Your browser doesn't support javascript.
loading
Show: 20 | 50 | 100
Results 1 - 1 de 1
Filter
Add more filters










Database
Language
Publication year range
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.


Subject(s)
Anticonvulsants/isolation & purification , Cellulose/analogs & derivatives , Esters/isolation & purification , Ethanol/isolation & purification , Imidazoles/isolation & purification , Naphthalenes/isolation & purification , Phenylcarbamates/chemistry , Anticonvulsants/chemistry , Cellulose/chemistry , Chromatography, High Pressure Liquid/methods , Esters/chemistry , Ethanol/chemistry , Humans , Hydrogen Bonding , Imidazoles/chemistry , Kinetics , Molecular Docking Simulation , Molecular Dynamics Simulation , Naphthalenes/chemistry , Quantum Theory , Solutions , Stereoisomerism , Thermodynamics
SELECTION OF CITATIONS
SEARCH DETAIL
...