Journal
CHEMICAL PHYSICS LETTERS
Volume 736, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2019.136802
Keywords
Ketoprofen; Cyclodextrin complexation; Molecular dynamic simulation; Molecular mechanism; Binary system
Funding
- University of Macau [MYRG2016-00038-ICMS-QRCM, MYRG2016-00040-ICMSQRCM]
- Information and Communication Technology Office (ICTO) of the University of Macau
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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.
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