Arsad, S. R. and Maarof, H. and Wan Ibrahim, W. A. and Aboul-Enein, H. Y. (2016) Theoretical and molecular docking study of ketoconazole on heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin as chiral selector. Chirality, 28 (3). pp. 209-214. ISSN 0899-0042
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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. Chirality 28:209-214, 2016.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | cyclodextrin, heptakis(2,3,6 tri o methyl) beta cyclodextrin, ketoconazole, unclassified drug, beta cyclodextrin derivative, heptakis(2,3,6-tri-O-methyl)-beta-cyclodextrin, pyrrole derivative, Article, calculation, chirality, complex formation, conformation, density functional theory, electrophoresis, enantiomer, enantioselectivity, hydrogen bond, molecular docking, molecular interaction, molecular mechanics, molecular model, priority journal, process optimization, solvent effect, static electricity, stereoisomerism, theoretical study, chemistry, molecular docking, pH, quantum theory, Azoles, beta-Cyclodextrins, Hydrogen-Ion Concentration, Molecular Docking Simulation, Quantum Theory, Stereoisomerism |
| Subjects: | Q Science > QD Chemistry |
| Divisions: | Science |
| ID Code: | 73815 |
| Deposited By: | Haliza Zainal |
| Deposited On: | 18 Nov 2017 07:40 |
| Last Modified: | 18 Nov 2017 07:40 |
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