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Molecules 2016, 21(9), 1178; doi:10.3390/molecules21091178

Molecular Encapsulation of Histamine H2-Receptor Antagonists by Cucurbit[7]Uril: An Experimental and Computational Study

State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Taipa, Macau 999078, China
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Author to whom correspondence should be addressed.
Academic Editors: Jianbo Xiao, Pinarosa Avato and Baodong Zheng
Received: 17 July 2016 / Revised: 31 August 2016 / Accepted: 1 September 2016 / Published: 6 September 2016
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Abstract

The histamine H2-receptor antagonists cimetidine, famotidine and nizatidine are individually encapsulated by macrocyclic cucurbit[7]uril (CB[7]), with binding affinities of 6.57 (±0.19) × 103 M−1, 1.30 (±0.27) × 104 M−1 and 1.05 (±0.33) × 105 M−1, respectively. These 1:1 host-guest inclusion complexes have been experimentally examined by 1H-NMR, UV-visible spectroscopic titrations (including Job plots), electrospray ionization mass spectrometry (ESI-MS), and isothermal titration calorimetry (ITC), as well as theoretically by molecular dynamics (MD) computation. This study may provide important insights on the supramolecular formulation of H2-receptor antagonist drugs for potentially enhanced stability and controlled release based on different binding strengths of these host-guest complexes. View Full-Text
Keywords: cucurbit[7]uril; H2-receptor antagonists; molecular modelling; complexation; host-guest interaction cucurbit[7]uril; H2-receptor antagonists; molecular modelling; complexation; host-guest interaction
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Yin, H.; Wang, R.; Wan, J.; Zheng, Y.; Ouyang, D.; Wang, R. Molecular Encapsulation of Histamine H2-Receptor Antagonists by Cucurbit[7]Uril: An Experimental and Computational Study. Molecules 2016, 21, 1178.

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