Binding of fluorescent dansyl amino acids in albumin: When access to the protein cavity is more important than the strength of binding

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MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.contributorUniversity of Gdańsk-
Autor(es): dc.contributorUniversidade de São Paulo (USP)-
Autor(es): dc.creatorBertozo, Luiza de Carvalho [UNESP]-
Autor(es): dc.creatorMaszota-Zieleniak, Martyna-
Autor(es): dc.creatorBolean, Maytê-
Autor(es): dc.creatorCiancaglini, Pietro-
Autor(es): dc.creatorSamsonov, Sergey A.-
Autor(es): dc.creatorXimenes, Valdecir F. [UNESP]-
Data de aceite: dc.date.accessioned2022-02-22T00:45:28Z-
Data de disponibilização: dc.date.available2022-02-22T00:45:28Z-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2021-04-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.dyepig.2021.109195-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/205846-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/205846-
Descrição: dc.descriptionHuman serum albumin (HSA) is the primary drug carrier protein in the blood plasma. To perform this task, it has two cavities (sites I and II) where the pharmaceutical drugs can be bound. Dansyl amino acids are fluorescent markers widely used to identify the binding sites of new drugs. Here, we found intriguing differences between site I and site II for dansyl amino acids. These findings might open new perspectives for the studies of the interaction of drugs with albumin. In a comprehensive experimental and theoretical approach, six dansyl amino acids that are supposed to be specifically bound either to site I or site II were characterized. The interactions were evaluated by fluorescence quantum yield, fluorescence lifetime, anisotropy, association constant, induced circular dichroism, and isothermal titration calorimetry. All these techniques showed that dansyl amino acids of site II are significantly better ligands compared to the ones of site I. Oppositely, the binding free energies obtained by the molecular dynamics-based approaches suggested that dansyl amino acids bind stronger to site I. These results, contradictory at first glance, were clarified by calculating the Potential of Mean Force corresponding to ligand unbinding. These data suggested that the ligands could easier access site II than site I, explaining the experimental data. In conclusion, the access of a potential ligand of albumin to its binding site might be crucial for their interactions and in the design of new practical applicability as a drug-albumin.-
Descrição: dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)-
Descrição: dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
Descrição: dc.descriptionInfrastruktura PL-Grid-
Descrição: dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)-
Descrição: dc.descriptionNarodowym Centrum Nauki-
Descrição: dc.descriptionDepartment of Chemistry Faculty of Sciences UNESP - São Paulo State University-
Descrição: dc.descriptionFaculty of Chemistry University of Gdańsk, Wita Stwosza 63-
Descrição: dc.descriptionDepartment of Chemistry Faculty of Philosophy Sciences and Letters at Ribeirão Preto University of São Paulo-
Descrição: dc.descriptionDepartment of Chemistry Faculty of Sciences UNESP - São Paulo State University-
Descrição: dc.descriptionFAPESP: 2016/22014-1-
Descrição: dc.descriptionFAPESP: 2019/18445-5-
Descrição: dc.descriptionNarodowym Centrum Nauki: UMO-2018/30/E/ST4/00037-
Idioma: dc.languageen-
Relação: dc.relationDyes and Pigments-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectAlbumin binding sites-
Palavras-chave: dc.subjectDansyl amino acids-
Palavras-chave: dc.subjectFluorescence-
Palavras-chave: dc.subjectHuman serum albumin-
Palavras-chave: dc.subjectIsothermal titration calorimetry-
Palavras-chave: dc.subjectMolecular modeling-
Título: dc.titleBinding of fluorescent dansyl amino acids in albumin: When access to the protein cavity is more important than the strength of binding-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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