Abstract:
: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 calculation at the level of B3LYP/6-311G (d,p) was performed for the PM3-optimized complexes to obtain more accurate binding energy and the electronic structures of the complexes. The difference in energies of the inclusion complexes between the KTZ enantiomers and TMβCD is probably a measure of chiral discrimination, which results in the separation of the enantiomers as observed in the experimental studies.
journal_name
Chiralityjournal_title
Chiralityauthors
Arsad SR,Maarof H,Wan Ibrahim WA,Aboul-Enein HYdoi
10.1002/chir.22554subject
Has Abstractpub_date
2016-03-01 00:00:00pages
209-14issue
3eissn
0899-0042issn
1520-636Xjournal_volume
28pub_type
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