Simulation of hyaluronan molecules substituted by aliphatic sidechains and their interaction with free substitution precursors.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F70883521%3A28110%2F20%3A63526239" target="_blank" >RIV/70883521:28110/20:63526239 - 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

Simulace molekul hyaluronu substituovaných alifatickými řetězci a jejich interakce s volnými prekurzory substituce

Original language description

Hyaluronaic acid (HA) is an important biologically active compound often used in cosmetics and pharmaceutic industry. Besides the experimental investigation of its properties, methods of theoretical chemistry are continuously getting more interest nowadays. Although the molecular-dynamics (MD) simulations have been carried out in aqueous environment so far, within this project HA oligosaccharides substituted by 12-carbon aliphatic chain were simulated in the mixtures of water with either 1,4-dioxane or tert-butanol. Simulations of these molecules were carried out also in the presence of the precursors of further substitution reactions. Based on these simulations, the influence of the mixed solvents on the structure and dynamics of the studied molecules was judged as well as their effect on the course of the further substitution reactions, especially their regioselectivity. Comparison of the simulation results with experiment some observed features of the substitution reactions were explained.

Czech name

Simulace molekul hyaluronu substituovaných alifatickými řetězci a jejich interakce s volnými prekurzory substituce

Czech description

Hyaluronaic acid (HA) is an important biologically active compound often used in cosmetics and pharmaceutic industry. Besides the experimental investigation of its properties, methods of theoretical chemistry are continuously getting more interest nowadays. Although the molecular-dynamics (MD) simulations have been carried out in aqueous environment so far, within this project HA oligosaccharides substituted by 12-carbon aliphatic chain were simulated in the mixtures of water with either 1,4-dioxane or tert-butanol. Simulations of these molecules were carried out also in the presence of the precursors of further substitution reactions. Based on these simulations, the influence of the mixed solvents on the structure and dynamics of the studied molecules was judged as well as their effect on the course of the further substitution reactions, especially their regioselectivity. Comparison of the simulation results with experiment some observed features of the substitution reactions were explained.

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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