Albumin–Hyaluronan Interactions: Influence of Ionic Composition Probed by Molecular Dynamics

The lubrication mechanism in synovial fluid and joints is not yet fully understood. Nevertheless, intermolecular interactions between various neutral and ionic species including large macromolecular systems and simple inorganic ions are the key to understanding the excellent lubrication performance....

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Autores principales:	Piotr Bełdowski, Maciej Przybyłek, Przemysław Raczyński, Andra Dedinaite, Krzysztof Górny, Florian Wieland, Zbigniew Dendzik, Alina Sionkowska, Per M. Claesson
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	hyaluronic acid hyaluronan human serum albumin molecular dynamics simulations hydrogen bonds water mediated interactions Biology (General) QH301-705.5 Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/bf855b34ad46412f90de15a1fe051189
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spelling	oai:doaj.org-article:bf855b34ad46412f90de15a1fe0511892021-11-25T17:55:46ZAlbumin–Hyaluronan Interactions: Influence of Ionic Composition Probed by Molecular Dynamics10.3390/ijms2222123601422-00671661-6596https://doaj.org/article/bf855b34ad46412f90de15a1fe0511892021-11-01T00:00:00Zhttps://www.mdpi.com/1422-0067/22/22/12360https://doaj.org/toc/1661-6596https://doaj.org/toc/1422-0067The lubrication mechanism in synovial fluid and joints is not yet fully understood. Nevertheless, intermolecular interactions between various neutral and ionic species including large macromolecular systems and simple inorganic ions are the key to understanding the excellent lubrication performance. An important tool for characterizing the intermolecular forces and their structural consequences is molecular dynamics. Albumin is one of the major components in synovial fluid. Its electrostatic properties, including the ability to form molecular complexes, are closely related to pH, solvation, and the presence of ions. In the context of synovial fluid, it is relevant to describe the possible interactions between albumin and hyaluronate, taking into account solution composition effects. In this study, the influence of Na<sup>+</sup>, Mg<sup>2+</sup>, and Ca<sup>2+</sup> ions on human serum albumin–hyaluronan interactions were examined using molecular dynamics tools. It was established that the presence of divalent cations, and especially Ca<sup>2+</sup>, contributes mostly to the increase of the affinity between hyaluronan and albumin, which is associated with charge compensation in negatively charged hyaluronan and albumin. Furthermore, the most probable binding sites were structurally and energetically characterized. The indicated moieties exhibit a locally positive charge which enables hyaluronate binding (direct and water mediated).Piotr BełdowskiMaciej PrzybyłekPrzemysław RaczyńskiAndra DedinaiteKrzysztof GórnyFlorian WielandZbigniew DendzikAlina SionkowskaPer M. ClaessonMDPI AGarticlehyaluronic acidhyaluronanhuman serum albuminmolecular dynamics simulationshydrogen bondswater mediated interactionsBiology (General)QH301-705.5ChemistryQD1-999ENInternational Journal of Molecular Sciences, Vol 22, Iss 12360, p 12360 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	hyaluronic acid hyaluronan human serum albumin molecular dynamics simulations hydrogen bonds water mediated interactions Biology (General) QH301-705.5 Chemistry QD1-999
spellingShingle	hyaluronic acid hyaluronan human serum albumin molecular dynamics simulations hydrogen bonds water mediated interactions Biology (General) QH301-705.5 Chemistry QD1-999 Piotr Bełdowski Maciej Przybyłek Przemysław Raczyński Andra Dedinaite Krzysztof Górny Florian Wieland Zbigniew Dendzik Alina Sionkowska Per M. Claesson Albumin–Hyaluronan Interactions: Influence of Ionic Composition Probed by Molecular Dynamics
description	The lubrication mechanism in synovial fluid and joints is not yet fully understood. Nevertheless, intermolecular interactions between various neutral and ionic species including large macromolecular systems and simple inorganic ions are the key to understanding the excellent lubrication performance. An important tool for characterizing the intermolecular forces and their structural consequences is molecular dynamics. Albumin is one of the major components in synovial fluid. Its electrostatic properties, including the ability to form molecular complexes, are closely related to pH, solvation, and the presence of ions. In the context of synovial fluid, it is relevant to describe the possible interactions between albumin and hyaluronate, taking into account solution composition effects. In this study, the influence of Na<sup>+</sup>, Mg<sup>2+</sup>, and Ca<sup>2+</sup> ions on human serum albumin–hyaluronan interactions were examined using molecular dynamics tools. It was established that the presence of divalent cations, and especially Ca<sup>2+</sup>, contributes mostly to the increase of the affinity between hyaluronan and albumin, which is associated with charge compensation in negatively charged hyaluronan and albumin. Furthermore, the most probable binding sites were structurally and energetically characterized. The indicated moieties exhibit a locally positive charge which enables hyaluronate binding (direct and water mediated).
format	article
author	Piotr Bełdowski Maciej Przybyłek Przemysław Raczyński Andra Dedinaite Krzysztof Górny Florian Wieland Zbigniew Dendzik Alina Sionkowska Per M. Claesson
author_facet	Piotr Bełdowski Maciej Przybyłek Przemysław Raczyński Andra Dedinaite Krzysztof Górny Florian Wieland Zbigniew Dendzik Alina Sionkowska Per M. Claesson
author_sort	Piotr Bełdowski
title	Albumin–Hyaluronan Interactions: Influence of Ionic Composition Probed by Molecular Dynamics
title_short	Albumin–Hyaluronan Interactions: Influence of Ionic Composition Probed by Molecular Dynamics
title_full	Albumin–Hyaluronan Interactions: Influence of Ionic Composition Probed by Molecular Dynamics
title_fullStr	Albumin–Hyaluronan Interactions: Influence of Ionic Composition Probed by Molecular Dynamics
title_full_unstemmed	Albumin–Hyaluronan Interactions: Influence of Ionic Composition Probed by Molecular Dynamics
title_sort	albumin–hyaluronan interactions: influence of ionic composition probed by molecular dynamics
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/bf855b34ad46412f90de15a1fe051189
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Albumin–Hyaluronan Interactions: Influence of Ionic Composition Probed by Molecular Dynamics

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