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Experimental characterization and molecular dynamic simulation of ketoprofen-cyclodextrin complexes
Qianqian Zhao; Haoshi Gao; Yan Su; Tianhe Huang; Jiahong Lu; Hua Yu; Defang Ouyang
2019-12
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume736
Abstract

Traditional experimental methods have their own limitations to obtain a deep understanding about the molecular mechanism of drug-cyclodextrin (CD) complexes. Thus, present research investigated the molecular interactions between poorly water-soluble drug Ketoprofen (KTP) and six commonly used CDs by combined experimental and modeling methods. Experimental characterizations of prepared KTP-CD complexes observed the crystalline changes and hydrogen bonding formations of KTP. The molecular dynamic simulations at revealed that three beta-CD derivatives had higher binding affinity with KTP. Thus, this research present that the combination of experimental and modelling methods could clearly reveal the molecular mechanism of drug-CD complexes.

KeywordKetoprofen Cyclodextrin Complexation Molecular Dynamic Simulation Molecular Mechanism Binary System
DOI10.1016/j.cplett.2019.136802
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000490975500008
PublisherELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS
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Document TypeJournal article
专题Institute of Chinese Medical Sciences
Corresponding AuthorDefang Ouyang
AffiliationState Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences (ICMS), University of Macau, Macau
First Author AffilicationInstitute of Chinese Medical Sciences
Corresponding Author AffilicationInstitute of Chinese Medical Sciences
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GB/T 7714
Qianqian Zhao,Haoshi Gao,Yan Su,et al. Experimental characterization and molecular dynamic simulation of ketoprofen-cyclodextrin complexes[J]. CHEMICAL PHYSICS LETTERS,2019,736.
APA Qianqian Zhao.,Haoshi Gao.,Yan Su.,Tianhe Huang.,Jiahong Lu.,...&Defang Ouyang.(2019).Experimental characterization and molecular dynamic simulation of ketoprofen-cyclodextrin complexes.CHEMICAL PHYSICS LETTERS,736.
MLA Qianqian Zhao,et al."Experimental characterization and molecular dynamic simulation of ketoprofen-cyclodextrin complexes".CHEMICAL PHYSICS LETTERS 736(2019).
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