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Molecules 2014, 19(3), 3744-3760; doi:10.3390/molecules19033744

Atomic Model and Micelle Dynamics of QS-21 Saponin

4,5,*  and 1,*
1 Centro de Biotecnologia, Universidade Federal do Rio Grande do Sul, Av Bento Gonçalves 9500, CP 15005, Porto Alegre 91500-970, RS, Brazil 2 Departamento de Química Fundamental, Universidade Federal de Pernambuco, Av Prof. Luiz Freire s/n, Cidade Universitária, Recife 50740-540, PE, Brazil 3 Departament de Tecnologia Química i de Tensioactius, Institut de Química Avançada de Catalunya, IQAC_CSIC, Jordi Girona, 18-26, Barcelona 08034, Spain 4 Instituto de Física, Universidade Federal do Rio Grande do Sul, CP15051, Porto Alegre 91501-970, RS, Brazil 5 Unitat de Biofísica, Facultad de Medicina, Universitat Autonoma de Barcelona, Cerdanyola del Vallès 08193, Spain 
* Authors to whom correspondence should be addressed.
Received: 27 January 2014 / Revised: 28 February 2014 / Accepted: 5 March 2014 / Published: 24 March 2014
(This article belongs to the Special Issue Oligosaccharides and Glyco-Conjugates)
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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.
Keywords: QS-21; saponins; glycoconjugates; molecular dynamics; SAXS; micelle; adjuvant QS-21; saponins; glycoconjugates; molecular dynamics; SAXS; micelle; adjuvant
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Pedebos, C.; Pol-Fachin, L.; Pons, R.; Teixeira, C.V.; Verli, H. Atomic Model and Micelle Dynamics of QS-21 Saponin. Molecules 2014, 19, 3744-3760.

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