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Solvation structure and molecular interactions of ibuprofen with ethanol and water: A theoretical study
Zhang,Mao1; Huang,Yiping1; Hao,Dule1; Ji,Yuanhui1; Ouyang,Defang2
2020-04-15
Source PublicationFluid Phase Equilibria
ISSN0378-3812
Volume510
Abstract

Molecular dynamics (MD) simulations were applied to systematically investigate the interactions and solvation structures of ibuprofen with ethanol or water at the temperature ranging from 298.15 K to 333.15 K. The results demonstrated that ibuprofen molecules mainly acted as HB donors in ethanol while in water as both HB donors and HB acceptors by establishing two HBs in a sequential closed cycle with water molecules. It was evident that the strength of hydrogen bonds (HBs) attenuated gradually in following orders: ibuprofen-ethanol > ethanol-ethanol > ibuprofen–ibuprofen (in ibuprofen-ethanol mixtures), ibuprofen-ibuprofen > ibuprofen-water > water-water (in ibuprofen-water mixtures). HBs weakened with increasing temperature, while the HB structure kept almost unchanged. A great amount of HBs in water molecules hindered the introduction of ibuprofen. Additionally, the electrostatic and van der Waals interactions, as well as the solvation structures of ibuprofen with both ethanol and water were nearly unaffected by temperature.

KeywordHydrogen Bonds Ibuprofen Interactions Molecular Dynamics Simulations Solvents
DOI10.1016/j.fluid.2019.112454
URLView the original
Indexed BySCIE
WOS Research AreaThermodynamics ; Chemistry ; Engineering
WOS SubjectThermodynamics ; Chemistry, Physical ; Engineering, Chemical
WOS IDWOS:000517657400002
Scopus ID2-s2.0-85078864754
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Cited Times [WOS]:7   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionInstitute of Chinese Medical Sciences
Corresponding AuthorJi,Yuanhui
Affiliation1.Jiangsu Province Hi-Tech Key Laboratory for Biomedical Research,School of Chemistry and Chemical Engineering,Southeast University,Nanjing,211189,China
2.State Key Laboratory of Quality Research in Chinese Medicine,Institute of Chinese Medical Sciences (ICMS),University of Macau,China
Recommended Citation
GB/T 7714
Zhang,Mao,Huang,Yiping,Hao,Dule,et al. Solvation structure and molecular interactions of ibuprofen with ethanol and water: A theoretical study[J]. Fluid Phase Equilibria,2020,510.
APA Zhang,Mao,Huang,Yiping,Hao,Dule,Ji,Yuanhui,&Ouyang,Defang.(2020).Solvation structure and molecular interactions of ibuprofen with ethanol and water: A theoretical study.Fluid Phase Equilibria,510.
MLA Zhang,Mao,et al."Solvation structure and molecular interactions of ibuprofen with ethanol and water: A theoretical study".Fluid Phase Equilibria 510(2020).
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