Formation of β-Cyclodextrin inclusion compound with doxycycline: a theoretical approach

dc.creatorPeraro, Cristian R.
dc.creatorAnconi, Amanda C. S. A.
dc.creatorAnconi, Cleber P. A.
dc.date2019-03-22T17:57:07Z
dc.date2019-03-22T17:57:07Z
dc.date2018-01-16
dc.date.accessioned2023-09-28T20:01:01Z
dc.date.available2023-09-28T20:01:01Z
dc.identifierPERARO, C. R.; ANCONI, A. C. S. A.; ANCONI, C. P. A. Formation of β-Cyclodextrin inclusion compound with doxycycline: a theoretical approach. Chemical Physics Letters, Amsterdam, v. 692, p. 140-145, 16 Jan. 2018.
dc.identifierhttps://www.sciencedirect.com/science/article/pii/S000926141731103X#!
dc.identifierhttp://repositorio.ufla.br/jspui/handle/1/33261
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/9042428
dc.descriptionRecently, the inclusion compound formed by doxycycline and modified CD was investigated. In the inclusion compound, the unstable site of doxycycline was protected by the hydrophobic CD cavity. However, the guest arrangement inside CD cavity has not identified. In some situations, the correlation between protons of the guest and host in a 2D-ROESY experiment can be compatible with head and tail spatial arrangements. In the present work, the most stable guest spatial arrangement for the inclusion of doxycycline into β-CD was evaluated at B97-D/6-311++(2d,p) level of theory. For sake of comparison, tetracycline inclusion compound was also studied.
dc.languageen_US
dc.publisherElsevier
dc.rightsrestrictAccess
dc.sourceChemical Physics Letters
dc.subjectDoxycycline
dc.subjectTetracycline
dc.subjectDoxiciclina
dc.subjectTetraciclina
dc.titleFormation of β-Cyclodextrin inclusion compound with doxycycline: a theoretical approach
dc.typeArtigo


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