Theoretical and molecular docking study of ketoconazole on heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin as chiral selector
A molecular docking study, using molecular mechanics calculations with AutoDock and semi-empirical PM3 calculations, was used to predict the enantiodiscrimination of heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin (TMβCD) and ketoconazole (KTZ) enantiomers. A Density Functional Theory (DFT) single-point...
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| Format: | Article |
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John Wiley and Sons Inc.
2016
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