Theoretical and Molecular Docking Study of Ketoconazole on Heptakis(2,3,6‐tri‐ O ‐methyl)‐β‐cyclodextrin as Chiral Selector

作者：Siti Rosilah Arsad; Hasmerya Maarof; Wan Aini Wan Ibrahim; Hassan Y Aboul‐Enein

来源：Chirality, 2016, 28(3): 209-214.

DOI：10.1002/chir.22554

• molecular modeling
• autodock
• PM3
• DFT
• cyclodextrin

Abstract(#br)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 (DF...