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

Atomic Model and Micelle Dynamics of QS-21 Saponin

1
, 1,2
, 3
, 4,5,*  and 1,*
Received: 27 January 2014; in revised form: 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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Abstract: 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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

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.

AMA Style

Pedebos C, Pol-Fachin L, Pons R, Teixeira CV, Verli H. Atomic Model and Micelle Dynamics of QS-21 Saponin. Molecules. 2014; 19(3):3744-3760.

Chicago/Turabian Style

Pedebos, Conrado; Pol-Fachin, Laércio; Pons, Ramon; Teixeira, Cilâine V.; Verli, Hugo. 2014. "Atomic Model and Micelle Dynamics of QS-21 Saponin." Molecules 19, no. 3: 3744-3760.


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