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Molecules 2017, 22(9), 1436; doi:10.3390/molecules22091436

Molecular Dynamic Analysis of Hyaluronic Acid and Phospholipid Interaction in Tribological Surgical Adjuvant Design for Osteoarthritis

1
Institute of Mathematics and Physics, UTP University of Science and Technology, 85-796 Bydgoszcz, Poland
2
Department of Research and Development, NuOrtho Surgical, Inc., Boston, MA 02723, USA
3
Faculty of Telecommunications, Computer Science and Technology, UTP University of Science and Technology, 85-796 Bydgoszcz, Poland
4
Faculty of Mechanical Engineering, UTP University of Science and Technology, 85-796 Bydgoszcz, Poland
*
Author to whom correspondence should be addressed.
Received: 13 July 2017 / Accepted: 25 August 2017 / Published: 4 September 2017
(This article belongs to the Special Issue Hyaluronic Acid and its Derivatives for Biomedical Applications)
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Abstract

Tribological surgical adjuvants constitute a therapeutic discipline made possible by surgical advances in the treatment of damaged articular cartilage beyond palliative care. The purpose of this study is to analyze interactions between hyaluronic acid and phospholipid molecules, and the formation of geometric forms, that play a role in the facilitated lubrication of synovial joint organ systems. The analysis includes an evaluation of the pathologic state to detail conditions that may be encountered by adjuvants during surgical convalescence. The synovial fluid changes in pH, hyaluronic acid polydispersity, and phospholipid concentration associated with osteoarthritis are presented as features that influence the lubricating properties of adjuvant candidates. Molecular dynamic simulation studies are presented, and the Rouse model is deployed, to rationalize low molecular weight hyaluronic acid behavior in an osteoarthritic environment of increased pH and phospholipid concentration. The results indicate that the hyaluronic acid radius of gyration time evolution is both pH- and phospholipid concentration-dependent. Specifically, dipalmitoylphosphatidylcholine induces hydrophobic interactions in the system, causing low molecular weight hyaluronic acid to shrink and at high concentration be absorbed into phospholipid vesicles. Low molecular weight hyaluronic acid appears to be insufficient for use as a tribological surgical adjuvant because an increased pH and phospholipid concentration induces decreased crosslinking that prevents the formation of supramolecular lubricating forms. Dipalmitoylphosphatidylcholine remains an adjuvant candidate for certain clinical situations. The need to reconcile osteoarthritic phenotypes is a prerequisite that should serve as a framework for future adjuvant design and subsequent tribological testing. View Full-Text
Keywords: osteoarthritis; hyaluronic acid; phospholipids; molecular dynamics simulation osteoarthritis; hyaluronic acid; phospholipids; molecular dynamics simulation
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MDPI and ACS Style

Siódmiak, J.; Bełdowski, P.; Augé, W.K., II; Ledziński, D.; Śmigiel, S.; Gadomski, A. Molecular Dynamic Analysis of Hyaluronic Acid and Phospholipid Interaction in Tribological Surgical Adjuvant Design for Osteoarthritis. Molecules 2017, 22, 1436.

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