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Title

Atomic model and micelle dynamics of QS-21 saponin

AuthorsPedebos, Conrado; Pol-Fachin, Laércio; Pons, Ramon; Teixeira, Cilâine Verônica; Teixeira, Hugo F.
KeywordsAdjuvant
Micelle
Glycoconjugates
SAXS
Molecular dynamics
Saponins
QS-21
Issue Date24-Mar-2014
PublisherMultidisciplinary Digital Publishing Institute
CitationMolecules Online 19(3): 3744-3760 (2014)
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.
Publisher version (URL)http://www.mdpi.com/1420-3049/19/3/3744
DOI: 10.3390/molecules19033744
URIhttp://hdl.handle.net/10261/128751
DOI10.3390/molecules19033744
Appears in Collections:(IQAC) Artículos
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