Use este identificador para citar ou linkar para este item: https://locus.ufv.br//handle/123456789/19774
Tipo: Artigo
Título: Computational investigation on the host–guest inclusion process of norfloxacin into β-cyclodextrin
Autor(es): Sousa, Sara Maria R. de
Maia, Pollyanna P.
Almeida, Wagner B. De
Guimarães, Luciana
Nascimento Jr., Clebio S.
Abstract: A theoretical 1H NMR spectroscopy and thermodynamic analysis of the host–guest inclusion process involving the norfloxacin (NFX) into β-cyclodextrin (β-CD) was carried out. DFT structure and stabilization energies were obtained in both gas and aqueous phases. We could establish that the complex formation is enthalpy driven, and the hydrogen bonds established between NFX and β-CD play a major role in the complex stabilization. Besides, a theoretical 1H NMR analysis has shown to be a supplementary proceeding to predict appropriately the inclusion mode of norfloxacin molecule into the β-CD. In this work, a theoretical study of the NFX@β-CD complex is reported for the first time, seeking a deep understanding of topology and thermodynamics of the inclusion complex formation.
Palavras-chave: Norfloxacin
Cyclodextrins
Host–guest inclusion complexes
DFT calculations
NMR spectroscopy
Editor: Journal of Molecular Modeling
Tipo de Acesso: Springer-Verlag Berlin Heidelberg
URI: http://dx.doi.org/10.1007/s00894-016-3098-6
http://www.locus.ufv.br/handle/123456789/19774
Data do documento: 24-Ago-2016
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