Structure and dynamics of the hyaluronan oligosaccharides and their solvation shell in water: organic mixed solvents
Language English Country England, Great Britain Media print-electronic
Document type Journal Article
PubMed
36641172
DOI
10.1016/j.carbpol.2022.120506
PII: S0144-8617(22)01411-4
Knihovny.cz E-resources
- Keywords
- 1,4-Dioxane, Hyaluronan, Mixed solvent, Molecular dynamics, Solvent separation, Tert-butanol,
- MeSH
- Hyaluronic Acid * MeSH
- Oligosaccharides MeSH
- Solvents chemistry MeSH
- tert-Butyl Alcohol MeSH
- Water * chemistry MeSH
- Animals MeSH
- Check Tag
- Animals MeSH
- Publication type
- Journal Article MeSH
- Names of Substances
- Hyaluronic Acid * MeSH
- Oligosaccharides MeSH
- Solvents MeSH
- tert-Butyl Alcohol MeSH
- Water * MeSH
Hyaluronan (HA) is a natural polysaccharide occurring ubiquitously in the connective tissues of vertebrates widely used in the cosmetic and pharmaceutic industries. In numerous applications HA oligosaccharides are being chemically modified using reactions incompatible with aqueous solutions, often carried out in water:organic mixed solvents. We carry out molecular-dynamics (MD) simulations of HA oligosaccharides in water:1,4-dioxane and water:tert-butanol mixtures of different compositions. HA molecule causes a separation of the solvent components in its surroundings, especially in tert-butanol containing solutions, constituting thus a solvation shell enriched by water. Furthermore, interactions with ions are stronger than in pure water and depend on the solvent composition. Consequently, the dynamics of the HA chain varies with the solvent composition and causes observable conformational changes of the HA oligosaccharide. Composition of mixed solvents thus enables us to modify the interaction of HA with other molecules as well as its reactivity.
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