Experimental approaches and computational modeling of rat serum albumin and its interaction with piperine

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dc.contributor.authorZazeri, Gabriel [UNESP]
dc.contributor.authorPovinelli, Ana Paula Ribeiro [UNESP]
dc.contributor.authorLima, Marcelo De Freitas [UNESP]
dc.contributor.authorCornélio, Marinônio Lopes [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2019-10-06T16:38:30Z
dc.date.available2019-10-06T16:38:30Z
dc.date.issued2019-06-02
dc.description.abstractThe bioactive piperine (1-piperoyl piperidine) compound found in some pepper species (Piper nigrum linn and Piper sarmentosum Roxb) has been shown to have therapeutic properties and to be useful for well-being. The tests used to validate these properties were performed in vitro or with small rats. However, in all these assays, the molecular approach was absent. Although the first therapeutic trials relied on the use of rats, no proposal was mentioned either experimentally or computationally at the molecular level regarding the interaction between piperine and rat serum albumin (RSA). In the present study, several spectroscopic techniques were employed to characterize rat serum albumin and, aided by computational techniques, the protein modeling was proposed. From the spectroscopic results, it was possible to estimate the binding constant (3.9 × 104 M-1 at 288 K) using the Stern–Volmer model and the number of ligands (three) associated with the protein applying interaction density function model. The Gibbs free energy, an important thermodynamic parameter, was determined (−25 kJ/mol), indicating that the interaction was spontaneous. This important set of experimental results served to parameterize the computational simulations. The results of molecular docking and molecular dynamics matched appropriately made it possible to have detailed microenvironments of RSA accessed by piperine.en
dc.description.affiliationDepartamento de Física Instituto de Biociências Letras e Ciências Exatas (IBILCE) UNESP Rua Cristovão Colombo 2265
dc.description.affiliationDepartamento de Química Instituto de Biociências Letras e Ciências Exatas (IBILCE) UNESP Rua Cristovão Colombo 2265
dc.description.affiliationUnespDepartamento de Física Instituto de Biociências Letras e Ciências Exatas (IBILCE) UNESP Rua Cristovão Colombo 2265
dc.description.affiliationUnespDepartamento de Química Instituto de Biociências Letras e Ciências Exatas (IBILCE) UNESP Rua Cristovão Colombo 2265
dc.identifierhttp://dx.doi.org/10.3390/ijms20122856
dc.identifier.citationInternational Journal of Molecular Sciences, v. 20, n. 12, 2019.
dc.identifier.doi10.3390/ijms20122856
dc.identifier.issn1422-0067
dc.identifier.issn1661-6596
dc.identifier.lattes5802582829734816
dc.identifier.scopus2-s2.0-85068485408
dc.identifier.urihttp://hdl.handle.net/11449/189370
dc.language.isoeng
dc.relation.ispartofInternational Journal of Molecular Sciences
dc.rights.accessRightsAcesso aberto
dc.sourceScopus
dc.subjectComparative modeling
dc.subjectFluorescence spectroscopy
dc.subjectMolecular docking
dc.subjectMolecular dynamics
dc.subjectPiperine
dc.subjectRat serumalbumin
dc.titleExperimental approaches and computational modeling of rat serum albumin and its interaction with piperineen
dc.typeArtigo
unesp.author.lattes5802582829734816[3]
unesp.author.orcid0000-0001-9957-9697[1]
unesp.author.orcid0000-0001-6282-5380[2]
unesp.author.orcid0000-0003-3191-2494[3]
unesp.author.orcid0000-0002-0755-8643[4]

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