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Please use this identifier to cite or link to this item: http://hdl.handle.net/1843/76849
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dc.creatorSayron Reispt_BR
dc.creatorNatália Aparecido Libertopt_BR
dc.creatorSergio Antônio Fernandespt_BR
dc.creatorÂngelo de Fátimapt_BR
dc.creatorWagner Batista de Almeidapt_BR
dc.creatorLuciana Guimarãespt_BR
dc.creatorClébio Soares Nascimento Júniorpt_BR
dc.date.accessioned2024-09-24T17:32:30Z-
dc.date.available2024-09-24T17:32:30Z-
dc.date.issued2018-
dc.citation.volume692pt_BR
dc.citation.spage117pt_BR
dc.citation.epage123pt_BR
dc.identifier.doihttps://doi.org/10.1016/j.cplett.2017.12.023pt_BR
dc.identifier.issn0009-2614pt_BR
dc.identifier.urihttp://hdl.handle.net/1843/76849-
dc.description.resumoThe present paper reports results from a theoretical analysis of the host/guest inclusion process involving two Biginelli adducts urease inhibitors into the p-sulfonic acid calix[4,6]arenes. Structure and stabilization energies, were calculated, in aqueous phase, and in 1:1 and 2:1 M ratios, by DFT/B97D calculations. As main result we found the BGA-1@p-SAC[6] complex as the most stable specie in 2:1 stoichiometry. For this complex, the BGA-1 molecule remains trapped inside the p-SAC[6] tubular dimer with the guest totally encapsulated. Besides, the formation of hydrogen bonds between two p-SAC[6] hosts play a major role on the inclusion complex stabilization.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.subjectCalixarenespt_BR
dc.subjectInclusion complexespt_BR
dc.subjectBiginelli adductspt_BR
dc.subjectUrease inhibitorspt_BR
dc.subjectDFT calculationspt_BR
dc.subject.otherQuímicapt_BR
dc.subject.otherCalixarenospt_BR
dc.subject.otherUrease - Inibidorespt_BR
dc.subject.otherFuncionais de densidadept_BR
dc.titleTheoretical investigation on the molecular inclusion process of urease inhibitors into p-sulfonic acid calix[4,6]arenespt_BR
dc.typeArtigo de Periódicopt_BR
dc.url.externahttps://www.sciencedirect.com/science/article/pii/S0009261417311028pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-5385-3865pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-6798-7362pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-3054-3316pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-2344-5590pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-2745-7022pt_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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