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Please use this identifier to cite or link to this item: http://hdl.handle.net/1843/76333
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dc.creatorSayron Reispt_BR
dc.creatorÂngelo de Fátimapt_BR
dc.creatorLuciana Guimarãespt_BR
dc.creatorClébio Soares Nascimento Júniorpt_BR
dc.date.accessioned2024-09-11T16:28:46Z-
dc.date.available2024-09-11T16:28:46Z-
dc.date.issued2017-
dc.citation.volume675pt_BR
dc.citation.spage69pt_BR
dc.citation.epage74pt_BR
dc.identifier.doihttps://doi.org/10.1016/j.cplett.2017.03.010pt_BR
dc.identifier.issn0009-2614pt_BR
dc.identifier.urihttp://hdl.handle.net/1843/76333-
dc.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.pt_BR
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológicopt_BR
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Geraispt_BR
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superiorpt_BR
dc.description.sponsorshipOutra Agênciapt_BR
dc.languageengpt_BR
dc.publisherUniversidade Federal de Minas Geraispt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.departmentICX - DEPARTAMENTO DE QUÍMICApt_BR
dc.publisher.initialsUFMGpt_BR
dc.relation.ispartofChemical Physics Letterspt_BR
dc.rightsAcesso Restritopt_BR
dc.subjectCyclodextrinspt_BR
dc.subjectInclusion complexespt_BR
dc.subjectUrease inhibitorspt_BR
dc.subjectBiginelli adductspt_BR
dc.subjectTheoretical calculationspt_BR
dc.subject.otherQuímicapt_BR
dc.subject.otherCiclodextrinaspt_BR
dc.subject.otherUrease - Inibidorespt_BR
dc.subject.otherFuncionais de densidadept_BR
dc.titleMolecular inclusion process of urease inhibitors into cyclodextrins: a theoretical studypt_BR
dc.typeArtigo de Periódicopt_BR
dc.url.externahttps://www.sciencedirect.com/science/article/pii/S0009261417302221pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-5385-3865pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-2344-5590pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-6341-1718pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-2444-2554pt_BR
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