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Albumin–hyaluronan interactions: Influence of ionic composition probed by molecular dynamics
Bydgoszcz University of Science & Technology, Poland; KTH Royal Institute of Technology, Sweden.
Nicolaus Copernicus University, Poland.
University of Silesia, Poland.
RISE Research Institutes of Sweden. KTH Royal Institute of Technology, Sweden.
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2021 (English)In: International Journal of Molecular Sciences, ISSN 1661-6596, E-ISSN 1422-0067, Vol. 22, no 22, article id 12360Article in journal (Refereed) Published
Abstract [en]

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+, Mg2+, and Ca2+ ions on human serum albumin–hyaluronan interactions were examined using molecular dynamics tools. It was established that the presence of divalent cations, and especially Ca2+, 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). © 2021 by the authors

Place, publisher, year, edition, pages
MDPI , 2021. Vol. 22, no 22, article id 12360
Keywords [en]
Human serum albumin, Hyaluronan, Hyaluronic acid, Hydrogen bonds, Ionic interactions, Molecular dynamics simulations, Water mediated interactions
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:ri:diva-57013DOI: 10.3390/ijms222212360Scopus ID: 2-s2.0-85118985208OAI: oai:DiVA.org:ri-57013DiVA, id: diva2:1614317
Note

 Funding details: Narodowe Centrum Nauki, NCN, BN-10/19; Funding text 1: Acknowledgments: The work was created as a result of research project No. DEC-2019/03/X/ST3/01919 financed by the National Science Center. The work is supported by BN-10/19 of the Institute of Mathematics and Physics of the Bydgoszcz University of Science and Technology.

Available from: 2021-11-25 Created: 2021-11-25 Last updated: 2022-02-10Bibliographically approved

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