Structure and dynamics of hyaluronan molecules in mixed solvents.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F70883521%3A28110%2F20%3A63526238" target="_blank" >RIV/70883521:28110/20:63526238 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

čeština

Original language name

Struktura a dynamika molekul hyaluronu ve směsných rozpouštědlech

Original language description

Hyaluronaic acid (HA) is an important biologically active compound often used in cosmetics and pharmaceutic industry. Its properties were being studied especially experimentally in the past, in the recent years, however, the methods of theoretical chemistry are attracting more interest as they allow us to understand the properties inaccessible by experiment. The molecular-dynamics (MD) simulations have been carried out in aqueous environment so far. For various applications, especially the synthesis of modified HA molecules, it is, however, often necessary to work with this compound in organic solvents or their mixtures with water. In this project HA oligosaccharides were simulated in the mixtures of water with 1,4-dioxane and tert-butanol. The influence of both the mixed solvents on the structure and dynamics of the oligosaccharides was studied, as well as on their interactions with the solvent molecules. Furthermore, HA molecules were simulated together with the low-molecular precursors of the substitution reactions and the influence of the mixed solvents on the course of these reactions was investigated.

Czech name

Struktura a dynamika molekul hyaluronu ve směsných rozpouštědlech

Czech description

Hyaluronaic acid (HA) is an important biologically active compound often used in cosmetics and pharmaceutic industry. Its properties were being studied especially experimentally in the past, in the recent years, however, the methods of theoretical chemistry are attracting more interest as they allow us to understand the properties inaccessible by experiment. The molecular-dynamics (MD) simulations have been carried out in aqueous environment so far. For various applications, especially the synthesis of modified HA molecules, it is, however, often necessary to work with this compound in organic solvents or their mixtures with water. In this project HA oligosaccharides were simulated in the mixtures of water with 1,4-dioxane and tert-butanol. The influence of both the mixed solvents on the structure and dynamics of the oligosaccharides was studied, as well as on their interactions with the solvent molecules. Furthermore, HA molecules were simulated together with the low-molecular precursors of the substitution reactions and the influence of the mixed solvents on the course of these reactions was investigated.

Type

V_souhrn - Summary research report

CEP classification

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OECD FORD branch

10404 - Polymer science

Project

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Continuities

N - Vyzkumna aktivita podporovana z neverejnych zdroju

Publication year

2020

Confidentiality

C - Předmět řešení projektu podléhá obchodnímu tajemství (§ 504 Občanského zákoníku), ale název projektu, cíle projektu a u ukončeného nebo zastaveného projektu zhodnocení výsledku řešení projektu (údaje P03, P04, P15, P19, P29, PN8) dodané do CEP, jsou upraveny tak, aby byly zveřejnitelné.

Number of pages

1

Place of publication

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Publisher/client name

Contipro a.s.

Version

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