4-Dimethylamino-beta-nitrostyrene, a fluorescent solvatochromic probe to estimate the apparent dielectric constant in serum albumin: Experimental and molecular dynamics studies

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Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorScience and Technology of Mato Grosso-
Autor(es): dc.contributorUniversidade Estadual de Campinas (UNICAMP)-
Autor(es): dc.creatorFernandes, Ana Julia Foganholi Carvalho-
Autor(es): dc.creatorde Carvalho Bertozo, Luiza-
Autor(es): dc.creatorPovinelli, Ana Paula Ribeiro-
Autor(es): dc.creatorZazeri, Gabriel-
Autor(es): dc.creatorde Souza, Aguinaldo Robinson-
Autor(es): dc.creatorMorgon, Nelson Henrique-
Autor(es): dc.creatorXimenes, Valdecir Farias-
Data de aceite: dc.date.accessioned2025-08-21T16:38:50Z-
Data de disponibilização: dc.date.available2025-08-21T16:38:50Z-
Data de envio: dc.date.issued2023-03-01-
Data de envio: dc.date.issued2023-03-01-
Data de envio: dc.date.issued2022-11-30-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.jphotochem.2022.114197-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/241695-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/241695-
Descrição: dc.descriptionThe spectroscopic properties of 4-dimethylamino-beta-nitrostyrene (DANS) were theoretically and experimentally correlated with the polarity of organic solvents and applied to estimate the overall apparent dielectric constant in the binding sites of bovine serum albumin (BSA). The linear correlation between McRae's solvent polarity function and the wavelength of maximum emission (R2 = 0.8899) showed the suitability of DANS as a fluorescent solvatochromic probe. The interaction between BSA and DANS was evaluated (Ka = 3.1 × 104 mol−1 L), and based on the DANS/BSA emission, the apparent dielectric constant of BSA was estimated (ε = 5.5 ± 0.8). The experimental and theoretical absorption and emission maxima were correlated using density-functional theory. Molecular dynamics was used to calculate the mean electrostatic energy between DANS and the organic solvent molecules. These results were associated with the experimental fluorescence and applied to the BSA/DANS system, resulting in electrostatic energy (−37 kJ mol−1). The application of this model generated a dielectric constant of 5.8 ± 1.3 to BSA, which was consistent with the values obtained by McRae's solvent polarity function. The mean electrostatic energy of DANS in BSA binding sites was calculated directly from molecular dynamics simulations and resulted in −40 ± 2, −47 ± 3, and −48 ± 3 kJ mol−1 for sites I, II, and III. These results showed that the environment offered by the site I presented the value of electrostatic energy closest to the obtained with the solvatochromic model. In conclusion, DANS can be used to estimate the apparent polarity of albumins.-
Descrição: dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)-
Descrição: dc.descriptionUniversidade Estadual Paulista-
Descrição: dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)-
Descrição: dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
Descrição: dc.descriptionDepartment of Chemistry Faculty of Sciences UNESP – São Paulo State University, SP-
Descrição: dc.descriptionFederal Institute of Education Science and Technology of Mato Grosso, Campo Novo do Parecis-
Descrição: dc.descriptionDepartment of Physical Chemistry Institute of Chemistry Campinas State University (UNICAMP), São Paulo-
Descrição: dc.descriptionDepartment of Chemistry Faculty of Sciences UNESP – São Paulo State University, SP-
Descrição: dc.descriptionFAPESP: 2013/08293-7-
Descrição: dc.descriptionFAPESP: 2015/22338-9-
Descrição: dc.descriptionFAPESP: 2019/18445-5-
Descrição: dc.descriptionCNPq: 303485/2019-1-
Descrição: dc.descriptionCNPq: 303581/2018-2-
Idioma: dc.languageen-
Relação: dc.relationJournal of Photochemistry and Photobiology A: Chemistry-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectAlbumin-
Palavras-chave: dc.subjectDFT-
Palavras-chave: dc.subjectDielectric constant-
Palavras-chave: dc.subjectMolecular dynamics-
Palavras-chave: dc.subjectSolvatochromism-
Título: dc.title4-Dimethylamino-beta-nitrostyrene, a fluorescent solvatochromic probe to estimate the apparent dielectric constant in serum albumin: Experimental and molecular dynamics studies-
Tipo de arquivo: dc.typelivro digital-
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