Molecular inclusion process of urease inhibitors into cyclodextrins: a theoretical study

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dc.creatorSayron Reis
dc.creatorÂngelo de Fátima
dc.creatorLuciana Guimarães
dc.creatorClébio Soares Nascimento Júnior
dc.date.accessioned2024-09-11T16:28:46Z
dc.date.accessioned2025-09-09T00:07:17Z
dc.date.available2024-09-11T16:28:46Z
dc.date.issued2017
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.description.sponsorshipOutra Agência
dc.identifier.doihttps://doi.org/10.1016/j.cplett.2017.03.010
dc.identifier.issn0009-2614
dc.identifier.urihttps://hdl.handle.net/1843/76333
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofChemical Physics Letters
dc.rightsAcesso Restrito
dc.subjectQuímica
dc.subjectCiclodextrinas
dc.subjectUrease - Inibidores
dc.subjectFuncionais de densidade
dc.subject.otherCyclodextrins
dc.subject.otherInclusion complexes
dc.subject.otherUrease inhibitors
dc.subject.otherBiginelli adducts
dc.subject.otherTheoretical calculations
dc.titleMolecular inclusion process of urease inhibitors into cyclodextrins: a theoretical study
dc.typeArtigo de periódico
local.citation.epage74
local.citation.spage69
local.citation.volume675
local.description.resumoThis paper reports a theoretical investigation on formation of host/guest inclusion complexes of two urease inhibitors into cyclodextrins. The main goals were to modeling and propose new supramolecular delivery systems of urease inhibitors. Structures and stabilization energies were calculated, in 1:1 and 2:1 M ratios, by DFT calculations. It was found that the hydrogen bonds formed between two CDs molecules play an important role in the complexes stabilization. With this work we are able to propose by a molecular modeling study new host/guest inclusion compound, being the BGA-1 and the β-CD the most suitable guest and host, respectively.
local.identifier.orcidhttps://orcid.org/0000-0001-5385-3865
local.identifier.orcidhttps://orcid.org/0000-0003-2344-5590
local.identifier.orcidhttps://orcid.org/0000-0002-6341-1718
local.identifier.orcidhttps://orcid.org/0000-0002-2444-2554
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE QUÍMICA
local.publisher.initialsUFMG
local.url.externahttps://www.sciencedirect.com/science/article/pii/S0009261417302221

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