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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| Main Authors: | , , , |
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| Format: | Article |
| Published: |
John Wiley and Sons Inc.
2016
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| Subjects: | |
| Online Access: | http://eprints.utm.my/id/eprint/73815/ https://www.scopus.com/inward/record.uri?eid=2-s2.0-84958108027&doi=10.1002%2fchir.22554&partnerID=40&md5=41e49786cf6cb63d7fd476262a98c563 |
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