The Influences of Sulphation, Salt Type, and Salt Concentration on the Structural Heterogeneity of Glycosaminoglycans

The increasing recognition of the biochemical importance of glycosaminoglycans (GAGs) has in recent times made them the center of attention of recent research investigations. It became evident that subtle conformational factors play an important role in determining the relationship between the chemi...

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Autores principales:	Suman Samantray, Olujide O. Olubiyi, Birgit Strodel
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	glycosaminoglycans sulphation GAG–cation interactions conformational flexibility molecular dynamics simulations Biology (General) QH301-705.5 Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/f595fc5fdb55483b8398af1db60a6815
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spelling	oai:doaj.org-article:f595fc5fdb55483b8398af1db60a68152021-11-11T16:59:34ZThe Influences of Sulphation, Salt Type, and Salt Concentration on the Structural Heterogeneity of Glycosaminoglycans10.3390/ijms2221115291422-00671661-6596https://doaj.org/article/f595fc5fdb55483b8398af1db60a68152021-10-01T00:00:00Zhttps://www.mdpi.com/1422-0067/22/21/11529https://doaj.org/toc/1661-6596https://doaj.org/toc/1422-0067The increasing recognition of the biochemical importance of glycosaminoglycans (GAGs) has in recent times made them the center of attention of recent research investigations. It became evident that subtle conformational factors play an important role in determining the relationship between the chemical composition of GAGs and their activity. Therefore, a thorough understanding of their structural flexibility is needed, which is addressed in this work by means of all-atom molecular dynamics (MD) simulations. Four major GAGs with different substitution patterns, namely hyaluronic acid as unsulphated GAG, heparan-6-sulphate, chondroitin-4-sulphate, and chondroitin-6-sulphate, were investigated to elucidate the influence of sulphation on the dynamical features of GAGs. Moreover, the effects of increasing NaCl and KCl concentrations were studied as well. Different structural parameters were determined from the MD simulations, in combination with a presentation of the free energy landscape of the GAG conformations, which allowed us to unravel the conformational fingerprints unique to each GAG. The largest effects on the GAG structures were found for sulphation at position 6, as well as binding of the metal ions in the absence of chloride ions to the carboxylate and sulphate groups, which both increase the GAG conformational flexibility.Suman SamantrayOlujide O. OlubiyiBirgit StrodelMDPI AGarticleglycosaminoglycanssulphationGAG–cation interactionsconformational flexibilitymolecular dynamics simulationsBiology (General)QH301-705.5ChemistryQD1-999ENInternational Journal of Molecular Sciences, Vol 22, Iss 11529, p 11529 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	glycosaminoglycans sulphation GAG–cation interactions conformational flexibility molecular dynamics simulations Biology (General) QH301-705.5 Chemistry QD1-999
spellingShingle	glycosaminoglycans sulphation GAG–cation interactions conformational flexibility molecular dynamics simulations Biology (General) QH301-705.5 Chemistry QD1-999 Suman Samantray Olujide O. Olubiyi Birgit Strodel The Influences of Sulphation, Salt Type, and Salt Concentration on the Structural Heterogeneity of Glycosaminoglycans
description	The increasing recognition of the biochemical importance of glycosaminoglycans (GAGs) has in recent times made them the center of attention of recent research investigations. It became evident that subtle conformational factors play an important role in determining the relationship between the chemical composition of GAGs and their activity. Therefore, a thorough understanding of their structural flexibility is needed, which is addressed in this work by means of all-atom molecular dynamics (MD) simulations. Four major GAGs with different substitution patterns, namely hyaluronic acid as unsulphated GAG, heparan-6-sulphate, chondroitin-4-sulphate, and chondroitin-6-sulphate, were investigated to elucidate the influence of sulphation on the dynamical features of GAGs. Moreover, the effects of increasing NaCl and KCl concentrations were studied as well. Different structural parameters were determined from the MD simulations, in combination with a presentation of the free energy landscape of the GAG conformations, which allowed us to unravel the conformational fingerprints unique to each GAG. The largest effects on the GAG structures were found for sulphation at position 6, as well as binding of the metal ions in the absence of chloride ions to the carboxylate and sulphate groups, which both increase the GAG conformational flexibility.
format	article
author	Suman Samantray Olujide O. Olubiyi Birgit Strodel
author_facet	Suman Samantray Olujide O. Olubiyi Birgit Strodel
author_sort	Suman Samantray
title	The Influences of Sulphation, Salt Type, and Salt Concentration on the Structural Heterogeneity of Glycosaminoglycans
title_short	The Influences of Sulphation, Salt Type, and Salt Concentration on the Structural Heterogeneity of Glycosaminoglycans
title_full	The Influences of Sulphation, Salt Type, and Salt Concentration on the Structural Heterogeneity of Glycosaminoglycans
title_fullStr	The Influences of Sulphation, Salt Type, and Salt Concentration on the Structural Heterogeneity of Glycosaminoglycans
title_full_unstemmed	The Influences of Sulphation, Salt Type, and Salt Concentration on the Structural Heterogeneity of Glycosaminoglycans
title_sort	influences of sulphation, salt type, and salt concentration on the structural heterogeneity of glycosaminoglycans
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/f595fc5fdb55483b8398af1db60a6815
work_keys_str_mv	AT sumansamantray theinfluencesofsulphationsalttypeandsaltconcentrationonthestructuralheterogeneityofglycosaminoglycans AT olujideoolubiyi theinfluencesofsulphationsalttypeandsaltconcentrationonthestructuralheterogeneityofglycosaminoglycans AT birgitstrodel theinfluencesofsulphationsalttypeandsaltconcentrationonthestructuralheterogeneityofglycosaminoglycans AT sumansamantray influencesofsulphationsalttypeandsaltconcentrationonthestructuralheterogeneityofglycosaminoglycans AT olujideoolubiyi influencesofsulphationsalttypeandsaltconcentrationonthestructuralheterogeneityofglycosaminoglycans AT birgitstrodel influencesofsulphationsalttypeandsaltconcentrationonthestructuralheterogeneityofglycosaminoglycans
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The Influences of Sulphation, Salt Type, and Salt Concentration on the Structural Heterogeneity of Glycosaminoglycans

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