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How imidazolium-based ionic liquids solubilize the poorly soluble ibuprofen? A theoretical study
Huang,Yiping1; Ji,Yuanhui1; Zhang,Mao1; Ouyang,Defang2
2020-05-01
Source PublicationAIChE Journal
ISSN0001-1541
Volume66Issue:5
AbstractMolecular dynamics simulations were performed to study combinations of [AcO], [TfO], [BF], and [PF] anions paired with imidazolium cations of increasing alkyl chain length to elucidate the roles of anions and cations in solvating ibuprofen. Our simulation results revealed that ionic liquids (ILs) with strong ibuprofen solvation capacity should possess strong van der Waals force from cations and strong hydrogen bond (HB) from anions. Accordingly, it was found that ILs containing anions with strong HB acceptability, such as [AcO] anion, were the best effective solvent for ibuprofen solvation, while the longer alkyl chain in the imidazolium cations decrease the polarity, thus increasing the affinity with ibuprofen. Therefore, it was suggested that the heterocyclic structure of imidazolium cation with moderate polarity and longer alkyl chain is a promising cation candidate, whereas the anions which have a strong HB acceptability and substituents without electron withdrawing groups are beneficial. The obtained results can provide useful information for rational design and selection of new ILs to dissolve insoluble drugs.
Keywordhydrogen bond ibuprofen imidazolium ionic liquids molecular dynamics simulation solvation mechanism van der Waals force
DOI10.1002/aic.16940
URLView the original
Language英语
Scopus ID2-s2.0-85079719763
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Cited Times [WOS]:0   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
Corresponding AuthorJi,Yuanhui
Affiliation1.Jiangsu Province Hi-Tech Key Laboratory for Biomedical Research,School of Chemistry and Chemical Engineering,Southeast University,Nanjing,China
2.State Key Laboratory of Quality Research in Chinese Medicine,Institute of Chinese Medical Sciences (ICMS),University of Macau,Macao
Recommended Citation
GB/T 7714
Huang,Yiping,Ji,Yuanhui,Zhang,Mao,et al. How imidazolium-based ionic liquids solubilize the poorly soluble ibuprofen? A theoretical study[J]. AIChE Journal,2020,66(5).
APA Huang,Yiping,Ji,Yuanhui,Zhang,Mao,&Ouyang,Defang.(2020).How imidazolium-based ionic liquids solubilize the poorly soluble ibuprofen? A theoretical study.AIChE Journal,66(5).
MLA Huang,Yiping,et al."How imidazolium-based ionic liquids solubilize the poorly soluble ibuprofen? A theoretical study".AIChE Journal 66.5(2020).
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