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A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques.
Wood, Irene; Albano, Juan M R; Filho, Pedro L O; Couto, Veronica Muniz; de Farias, Marcelo A; Portugal, Rodrigo V; de Paula, Eneida; Oliveira, Cristiano L P; Pickholz, Monica.
Afiliação
  • Wood I; Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina.
  • Albano JMR; Instituto de Física de Buenos Aires (IFIBA), CONICET-Universidad de Buenos Aires, Buenos Aires, Argentina.
  • Filho PLO; Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina.
  • Couto VM; Instituto de Física de Buenos Aires (IFIBA), CONICET-Universidad de Buenos Aires, Buenos Aires, Argentina.
  • de Farias MA; Institute of Physics, University of São Paulo, Rua do Matão, 1371, São Paulo, SP, CEP 05508-090, Brazil.
  • Portugal RV; Instituto de Biologia, University of Campinas, Campinas, SP, 13083-862, Brazil.
  • de Paula E; Brazilian Nanotechnology National Laboratory (LNNano), Brazilian Center for Research in Energy and Materials (CNPEM), Campinas, SP, 13083-970, Brazil.
  • Oliveira CLP; Brazilian Nanotechnology National Laboratory (LNNano), Brazilian Center for Research in Energy and Materials (CNPEM), Campinas, SP, 13083-970, Brazil.
  • Pickholz M; Instituto de Biologia, University of Campinas, Campinas, SP, 13083-862, Brazil.
Eur Biophys J ; 47(5): 561-571, 2018 Jul.
Article em En | MEDLINE | ID: mdl-29376196
In this work, we developed a coarse-grained model of sumatriptan suitable for extensive molecular dynamics simulations. First, we confirmed the interfacial distribution of this drug in bilayers through cryogenic transmission electron microscopy and small-angle X-ray scattering techniques, as was predicted by our previous atomistic simulations. Based on these simulations, we developed a coarse-grained model for sumatriptan able to reproduce its overall molecular behavior, captured by atomistic simulations and experiments. We then tested the sumatriptan model in a micellar environment along with experimental characterization of sumatriptan-loaded micelles. The simulation results showed good agreement with photon correlation spectroscopy and electrophoretic mobility experiments performed in this work. The particle size of the obtained micelles was comparable with the simulated ones; meanwhile, zeta-potential results suggest adsorption of the drug on the micellar surface. This model is a step forward in the search for a suitable drug-delivery system for sumatriptan.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Sumatriptana / Simulação de Dinâmica Molecular Tipo de estudo: Prognostic_studies Idioma: En Revista: Eur Biophys J Assunto da revista: BIOFISICA Ano de publicação: 2018 Tipo de documento: Article País de afiliação: Argentina País de publicação: Alemanha
Texto completo
Adicionar na Minha BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Sumatriptana / Simulação de Dinâmica Molecular Tipo de estudo: Prognostic_studies Idioma: En Revista: Eur Biophys J Assunto da revista: BIOFISICA Ano de publicação: 2018 Tipo de documento: Article País de afiliação: Argentina País de publicação: Alemanha