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Atomic model and micelle dynamics of QS-21 saponin

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Atomic model and micelle dynamics of QS-21 saponin

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Título Atomic model and micelle dynamics of QS-21 saponin
Autor Pedebos, Conrado
Fachin, Laércio Pol
Pons, Ramon
Teixeira, Cilâine Verônica
Verli, Hugo
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.
Contido em Molecules. Basel, Switzerland. Vol. 19, no. 3 (Mar. 2014), p. 3744-3760
Assunto Dinamica molecular
Espalhamento de raios-x
[en] Adjuvant
[en] Glycoconjugates
[en] Micelle
[en] Molecular dynamics
[en] QS-21
[en] Saponins
[en] SAXS
Origem Estrangeiro
Tipo Artigo de periódico
URI http://hdl.handle.net/10183/107006
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