Structure and dynamics of the hyaluronan oligosaccharides and their solvation shell in water: organic mixed solvents

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 sol-vation 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 en-ables us to modify the interaction of HA with other molecules as well as its reactivity.Ministerstvo Školství, Mládeže a Tělovýchovy, MŠMT: 90140; Univerzita Tomáše Bati ve Zlíně: IGA/FT/2016/011, IGA/FT/2017/009, IGA/FT/2018/010, IGA/FT/2021/010, IGA/FT/2022/009Ministry of Education, Youth and Sports of the Czech Republic [IGA/FT/2016/011]; Ministry of Education, Youth and Sports of the Czech Republic through the e-INFRA CZ [e-INFRA CZ LM2018140]; Tomas Bata University in Zlin [IGA/FT/2017/009, IGA/FT/2018/010, IGA/FT/2021/010, IGA/FT/2022/009]; [90140