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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 |
Aparece nas coleções: | Artigos |
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artigo.pdf Until 2100-12-31 | texto completo | 666,96 kB | Adobe PDF | Visualizar/Abrir ACESSO RESTRITO |
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