Structure of hyaluronan solvation sphere and its influence on the molecular shape

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F70883521%3A28110%2F17%3A63517196" target="_blank" >RIV/70883521:28110/17:63517196 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Structure of hyaluronan solvation sphere and its influence on the molecular shape

Popis výsledku v původním jazyce

Hyaluronan (HA), an alternating co-polymer of glucuronic acid and N-acetylglucosamine ([4)-β-D-GlcpA-(1→3)-β-D-GlcpNAc-(1→]n) is an important biomolecule occurring in the extracellular matrix of the connective tissues, synovial fluid, vitreous fluid of eyes, etc. It has numerous biological functions and is also a promising material for drug delivery systems and tissue engineering. Free macromolecules of HA in aqueous solutions form highly swollen and loosely packed random coils. We have recently developed a moleculardynamics (MD) based method for modelling HA random coils [1] which revealed the dependencies of the radius of gyration on concentration of dissolved ions, in an apparent agreement with experiment. In order to study the individual interactions governing the macromolecular shape we constructed an averaged plot of the solvation-sphere atoms surrounding the monomeric units of individual types. Analyzing this plot, tiny structural differences of the HA molecule and its solvation shell can be uncovered and correlated with the solution composition and the macromolecular properties. The plot also clearly identifies the hydrophilic and hydrophobic areas on HA molecule and supports the hypothesis of partially hydrophobic behavior of this otherwise strongly hydrophilic molecule [2]. In accord with this, hydrophobic interactions between two HA chains were identified, although the structures are rather unstable. Hence, the detailed description of HA solvation shell may contribute to understanding of the macromolecular shape of this molecule and its interactions with other, especially protein, molecules.

Název v anglickém jazyce

Structure of hyaluronan solvation sphere and its influence on the molecular shape

Popis výsledku anglicky

Hyaluronan (HA), an alternating co-polymer of glucuronic acid and N-acetylglucosamine ([4)-β-D-GlcpA-(1→3)-β-D-GlcpNAc-(1→]n) is an important biomolecule occurring in the extracellular matrix of the connective tissues, synovial fluid, vitreous fluid of eyes, etc. It has numerous biological functions and is also a promising material for drug delivery systems and tissue engineering. Free macromolecules of HA in aqueous solutions form highly swollen and loosely packed random coils. We have recently developed a moleculardynamics (MD) based method for modelling HA random coils [1] which revealed the dependencies of the radius of gyration on concentration of dissolved ions, in an apparent agreement with experiment. In order to study the individual interactions governing the macromolecular shape we constructed an averaged plot of the solvation-sphere atoms surrounding the monomeric units of individual types. Analyzing this plot, tiny structural differences of the HA molecule and its solvation shell can be uncovered and correlated with the solution composition and the macromolecular properties. The plot also clearly identifies the hydrophilic and hydrophobic areas on HA molecule and supports the hypothesis of partially hydrophobic behavior of this otherwise strongly hydrophilic molecule [2]. In accord with this, hydrophobic interactions between two HA chains were identified, although the structures are rather unstable. Hence, the detailed description of HA solvation shell may contribute to understanding of the macromolecular shape of this molecule and its interactions with other, especially protein, molecules.

Druh

O - Ostatní výsledky

CEP obor

—

OECD FORD obor

10404 - Polymer science

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů