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Comparison of three molecular simulation approaches for cyclodextrin-ibuprofen complexation
Wang R.; Zhou H.; Siu S.W.I.; Gan Y.; Wang Y.; Ouyang D.
2015
Source PublicationJournal of Nanomaterials
Volume2015
Abstract

Cyclodextrins are widely used for the solubilisation of poorly soluble drugs in the formulations. However, current cyclodextrin formulation development strongly depends on trial-and-error in the laboratory, which is time-consuming and high cost. The aim of this research was to compare three modeling approaches (Docking, molecular dynamics (MD), and quantum mechanics (QM)) for cyclodextrin/drug complexation. Ibuprofen was used as a model drug. Binding free energy from three simulation methods was calculated as an important parameter to compare with the experimental results. Docking results from AutoDock Vina program showed that the scoring of complexation capability between ibuprofen and cyclodextrins is alpha (α), gamma (γ), beta (β), and HP-beta-cyclodextrins, which indicated similar ranking with the results from phase, solubility diagram experiments. MD simulation indicated that ibuprofen could form the stable complexes with β-, γ-, and HP-β-cyclodextrins, but not for alpha cyclodextrin. Binding free energies from the MD simulation for β-, γ-, and HP-β-cyclodextrins were -3.67, -0.67, and -3.87 kcal/mol, individually. The enthalpies of QM simulation for β-, γ-, and HP-β-cyclodextrins were -17.22, -14.75, and -20.28 kcal/mol, respectively. Results from all three modeling approaches showed similar ranking between ibuprofen and four cyclodextrin molecules as the experimental data. However, MD simulation with entropy calculation had the closest value to experimental data for β and HP-beta-cyclodextrins. Thus, MD simulation with MM-PBSA method may be fit to in silico screen for cyclodextrin formulations. © 2015 Runmiao Wang et al.

DOI10.1155/2015/193049
URLView the original
Indexed BySCI
Language英语
WOS Research AreaScience & Technology - Other Topics ; Materials Science
WOS SubjectNanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000360482400001
The Source to ArticleScopus
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Cited Times [WOS]:8   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionInstitute of Chinese Medical Sciences
Affiliation1.State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Macau
2.Faculty of Science and Technology, University of Macau, Macau
3.Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China
Recommended Citation
GB/T 7714
Wang R.,Zhou H.,Siu S.W.I.,et al. Comparison of three molecular simulation approaches for cyclodextrin-ibuprofen complexation[J]. Journal of Nanomaterials,2015,2015.
APA Wang R.,Zhou H.,Siu S.W.I.,Gan Y.,Wang Y.,&Ouyang D..(2015).Comparison of three molecular simulation approaches for cyclodextrin-ibuprofen complexation.Journal of Nanomaterials,2015.
MLA Wang R.,et al."Comparison of three molecular simulation approaches for cyclodextrin-ibuprofen complexation".Journal of Nanomaterials 2015(2015).
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