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

被引：4

作者：

Kutalkova, Eva ^{[1
]}

Ingr, Marek ^{[1
,2
]}

Kolarikova, Alena ^{[1
]}

Hrncirik, Josef ^{[1
]}

Witasek, Roman ^{[1
]}

Hermannova, Martina ^{[3
]}

Strympl, Ondrej ^{[3
,4
]}

Huerta-Angeles, Gloria ^{[3
,5
]}

机构：

[1] Tomas Bata Univ Zlin, Fac Technol, Dept Phys & Mat Engn, Nam TG Masaryka 5555, Zlin 76001, Czech Republic

[2] Charles Univ Prague, Fac Sci, Dept Biochem, Hlavova 8-2030, Prague 2, Czech Republic

[3] Contipro AS, Dolni Dobrouc 401, Dolni Dobrouc 56102, Czech Republic

[4] Charles Univ Prague, Fac Sci, Dept Phys & Macromol Chem, Hlavova 8-2030, Prague 2, Czech Republic

[5] CAS AS CR, Inst Macromol Chem, Heyrovskeho Nam 2, Prague 6, Czech Republic

来源：

CARBOHYDRATE POLYMERS | 2023年 / 304卷

关键词：

Hyaluronan; Mixed solvent; Molecular dynamics; Solvent separation; 1; 4-Dioxane; Tert-butanol; AQUEOUS-SOLUTION; TERTIARY STRUCTURES; CHAIN CONFORMATION; IONIC-STRENGTH; ACID; DEPENDENCE; STIFFNESS;

D O I：

10.1016/j.carbpol.2022.120506

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

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.

引用

页数：11

共 32 条

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