Theoretical investigation on the molecular inclusion process of urease inhibitors into p-sulfonic acid calix[4,6]arenes

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dc.creatorSayron Reis
dc.creatorNatália Aparecido Liberto
dc.creatorSergio Antônio Fernandes
dc.creatorÂngelo de Fátima
dc.creatorWagner Batista de Almeida
dc.creatorLuciana Guimarães
dc.creatorClébio Soares Nascimento Júnior
dc.date.accessioned2024-09-24T17:32:30Z
dc.date.accessioned2025-09-09T00:40:23Z
dc.date.available2024-09-24T17:32:30Z
dc.date.issued2018
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.2017.12.023
dc.identifier.issn0009-2614
dc.identifier.urihttps://hdl.handle.net/1843/76849
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofChemical Physics Letters
dc.rightsAcesso Restrito
dc.subjectQuímica
dc.subjectCalixarenos
dc.subjectUrease - Inibidores
dc.subjectFuncionais de densidade
dc.subject.otherCalixarenes
dc.subject.otherInclusion complexes
dc.subject.otherBiginelli adducts
dc.subject.otherUrease inhibitors
dc.subject.otherDFT calculations
dc.titleTheoretical investigation on the molecular inclusion process of urease inhibitors into p-sulfonic acid calix[4,6]arenes
dc.typeArtigo de periódico
local.citation.epage123
local.citation.spage117
local.citation.volume692
local.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.
local.identifier.orcidhttps://orcid.org/0000-0001-5385-3865
local.identifier.orcidhttps://orcid.org/0000-0001-6798-7362
local.identifier.orcidhttps://orcid.org/0000-0003-3054-3316
local.identifier.orcidhttps://orcid.org/0000-0003-2344-5590
local.identifier.orcidhttps://orcid.org/0000-0002-2745-7022
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/S0009261417311028

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