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dc.contributor.authorPedebos, Conradopt_BR
dc.contributor.authorFachin, Laércio Polpt_BR
dc.contributor.authorPons, Ramonpt_BR
dc.contributor.authorTeixeira, Cilâine Verônicapt_BR
dc.contributor.authorVerli, Hugopt_BR
dc.date.accessioned2014-11-15T02:16:01Zpt_BR
dc.date.issued2014pt_BR
dc.identifier.issn1420-3049pt_BR
dc.identifier.urihttp://hdl.handle.net/10183/107006pt_BR
dc.description.abstractQS-21 is a saponin extracted from Quillaja saponaria, widely investigated as a vaccine immunoadjuvant. However, QS-21 use is mainly limited by its chemical instability, significant variety in molecular composition and low tolerance dose in mammals. Also, this compound tends to form micelles in a concentration-dependent manner. Here, we aimed to characterize its conformation and the process of micelle formation, both experimentally and computationally. Therefore, molecular dynamics (MD) simulations were performed in systems containing different numbers of QS-21 molecules in aqueous solution, in order to evaluate the spontaneous micelle formation. The applied methodology allowed the generation of micelles whose sizes were shown to be in high agreement with small-angle X-ray scattering (SAXS). Furthermore, the ester linkage between fucose and acyl chain was less solvated in the micellar form, suggesting a reduction in hydrolysis. This is the first atomistic interpretation of previous experimental data, the first micellar characterization of saponin micelles by SAXS and first tridimensional model of a micelle constituted of saponins, contributing to the understanding of the molecular basis of these compounds.en
dc.format.mimetypeapplication/pdfpt_BR
dc.language.isoengpt_BR
dc.relation.ispartofMolecules. Basel, Switzerland. Vol. 19, no. 3 (Mar. 2014), p. 3744-3760pt_BR
dc.rightsOpen Accessen
dc.subjectQS-21en
dc.subjectDinâmica molecularpt_BR
dc.subjectSaponinsen
dc.subjectEspalhamento de raios-xpt_BR
dc.subjectGlycoconjugatesen
dc.subjectMolecular dynamicsen
dc.subjectSAXSen
dc.subjectMicelleen
dc.subjectAdjuvanten
dc.titleAtomic model and micelle dynamics of QS-21 saponinpt_BR
dc.typeArtigo de periódicopt_BR
dc.identifier.nrb000941625pt_BR
dc.type.originEstrangeiropt_BR


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