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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 principales: Pedebos, Conrado, Pol-Fachin, Laércio, Pons, Ramon, Teixeira, Cilâine V., Verli, Hugo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6271892/
https://www.ncbi.nlm.nih.gov/pubmed/24662086
http://dx.doi.org/10.3390/molecules19033744
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author Pedebos, Conrado
Pol-Fachin, Laércio
Pons, Ramon
Teixeira, Cilâine V.
Verli, Hugo
author_facet Pedebos, Conrado
Pol-Fachin, Laércio
Pons, Ramon
Teixeira, Cilâine V.
Verli, Hugo
author_sort Pedebos, Conrado
collection PubMed
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.
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spelling pubmed-62718922018-12-20 Atomic Model and Micelle Dynamics of QS-21 Saponin Pedebos, Conrado Pol-Fachin, Laércio Pons, Ramon Teixeira, Cilâine V. Verli, Hugo Molecules Article 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. MDPI 2014-03-24 /pmc/articles/PMC6271892/ /pubmed/24662086 http://dx.doi.org/10.3390/molecules19033744 Text en © 2014 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
Pedebos, Conrado
Pol-Fachin, Laércio
Pons, Ramon
Teixeira, Cilâine V.
Verli, Hugo
Atomic Model and Micelle Dynamics of QS-21 Saponin
title 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_short Atomic Model and Micelle Dynamics of QS-21 Saponin
title_sort atomic model and micelle dynamics of qs-21 saponin
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6271892/
https://www.ncbi.nlm.nih.gov/pubmed/24662086
http://dx.doi.org/10.3390/molecules19033744
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