Atomic model and micelle dynamics of QS-21 saponin

QS-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 con...

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Detalles Bibliográficos
Autores: Pedebos, Conrado, Pol-Fachin, Laércio, Pons Pons, Ramon, Teixeira, Cilâine Verônica, Teixeira, Hugo F.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2014
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/128751
Acceso en línea:http://hdl.handle.net/10261/128751
Access Level:acceso abierto
Palabra clave:Adjuvant
Micelle
Glycoconjugates
SAXS
Molecular dynamics
Saponins
QS-21
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spelling Atomic model and micelle dynamics of QS-21 saponinPedebos, ConradoPol-Fachin, LaércioPons Pons, RamonTeixeira, Cilâine VerônicaTeixeira, Hugo F.AdjuvantMicelleGlycoconjugatesSAXSMolecular dynamicsSaponinsQS-21QS-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.This work was supported by Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq), MCT, by Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES), MEC, Brasília, DF, Brazil, the Fundação de Amparo à Pesquisa do Estado do Rio Grande do Sul (FAPERGS) and the Ministry of Science and Innovation of Spain (subprograma RYC-2005-001625 and Project MAT 2008-01080/MAT (C.V.T.). Research supported by the Centro Nacional de Supercomputação of the Universidade Federal do Rio Grande do Sul (CESUP/UFRGS). Jaume Caelles from the SAXS-WAXS service at IQAC is acknowledged for SAXS measurements.We acknowledge support by the CSIC Open Access Publication Initiative through its Unit of Information Resources for Research (URICI)Peer reviewedMultidisciplinary Digital Publishing InstituteMinisterio de Ciencia e Innovación (España)Consejo Superior de Investigaciones Científicas (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]201620162014info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/128751reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttp://www.mdpi.com/1420-3049/19/3/3744DOI: 10.3390/molecules19033744Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1287512026-05-22T06:33:51Z
dc.title.none.fl_str_mv Atomic model and micelle dynamics of QS-21 saponin
title Atomic model and micelle dynamics of QS-21 saponin
spellingShingle Atomic model and micelle dynamics of QS-21 saponin
Pedebos, Conrado
Adjuvant
Micelle
Glycoconjugates
SAXS
Molecular dynamics
Saponins
QS-21
title_short Atomic model and micelle dynamics of QS-21 saponin
title_full Atomic model and micelle dynamics of QS-21 saponin
title_fullStr Atomic model and micelle dynamics of QS-21 saponin
title_full_unstemmed Atomic model and micelle dynamics of QS-21 saponin
title_sort Atomic model and micelle dynamics of QS-21 saponin
dc.creator.none.fl_str_mv Pedebos, Conrado
Pol-Fachin, Laércio
Pons Pons, Ramon
Teixeira, Cilâine Verônica
Teixeira, Hugo F.
author Pedebos, Conrado
author_facet Pedebos, Conrado
Pol-Fachin, Laércio
Pons Pons, Ramon
Teixeira, Cilâine Verônica
Teixeira, Hugo F.
author_role author
author2 Pol-Fachin, Laércio
Pons Pons, Ramon
Teixeira, Cilâine Verônica
Teixeira, Hugo F.
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia e Innovación (España)
Consejo Superior de Investigaciones Científicas (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Adjuvant
Micelle
Glycoconjugates
SAXS
Molecular dynamics
Saponins
QS-21
topic Adjuvant
Micelle
Glycoconjugates
SAXS
Molecular dynamics
Saponins
QS-21
description QS-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.
publishDate 2014
dc.date.none.fl_str_mv 2014
2016
2016
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/128751
url http://hdl.handle.net/10261/128751
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv http://www.mdpi.com/1420-3049/19/3/3744
DOI: 10.3390/molecules19033744
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.812455

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