Inclusion process of tetracycline in β and γ-cyclodextrins: a theoretical investigation

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorCosta, Mércia A. S.-
Autor(es): dc.creatorAnconi, Cleber P. A.-
Autor(es): dc.creatorSantos, Hélio F. dos-
Autor(es): dc.creatorAlmeida, Wagner B. de-
Autor(es): dc.creatorNascimento Junior, Clebio S.-
Data de aceite: dc.date.accessioned2026-02-09T12:21:37Z-
Data de disponibilização: dc.date.available2026-02-09T12:21:37Z-
Data de envio: dc.date.issued2017-08-15-
Data de envio: dc.date.issued2017-08-15-
Data de envio: dc.date.issued2015-04-17-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/15208-
Fonte completa do material: dc.identifierhttp://www.sciencedirect.com/science/article/pii/S0009261415001694-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1159717-
Descrição: dc.descriptionThe present Letter reports results from a comprehensive theoretical analysis of the inclusion process involving the tetracycline (TC) by β and γ-cyclodextrin (CD). Structure and stabilization energies were calculated, both in gas phase and aqueous solution, using a sequential methodology based on semiempirical and density functional theory (DFT) calculations. By the results, a qualitative structure–property relationship could be established with two main structural features being relevant for inclusion complex stabilization: (i) the depth of inclusion, which favors the hydrophobic contact inside the cavity of CDs and (ii) the hydrogen bonds established between guest and host molecules.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceChemical Physics Letters-
Palavras-chave: dc.subjectTetracycline-
Palavras-chave: dc.subjectDensity functional theory-
Palavras-chave: dc.subjectTetraciclina-
Palavras-chave: dc.subjectTeoria funcional da densidade-
Título: dc.titleInclusion process of tetracycline in β and γ-cyclodextrins: a theoretical investigation-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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