Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment
Hyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical c...
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| Veröffentlicht in: | Soft matter 2018-11, Vol.14 (44), p.8997-94 |
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| creator | Be dowski, Piotr Weber, Piotr D dinait, Andra Claesson, Per M Gadomski, Adam |
| description | Hyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and the small world network approach to investigate dynamic couplings using a distance map applied to oxygen atoms in a chain of hyaluronic acid in the presence of phospholipids and water. The distance characterizing the coupling can be defined in various ways to bring out the most evident differences between various scenarios of the polymer chain conformation We show herein a physical distance understood as H-bond length and classes of these distances which are defined in a coarse-grained picture of the molecule. Simulation results indicate that addition of phospholipids has little influence on hyaluronic acid crosslinking. However, longer chains and addition of lipids promote appreciably long lasting (resilient) networks that may be of importance in biological systems. Specific sites for hydrogen bonding of phospholipids to hyaluronic acid have also been identified.
The presence of phospholipids and longer hyaluronic acid chains promote long-lasting networks. |
| doi_str_mv | 10.1039/c8sm01388h |
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The presence of phospholipids and longer hyaluronic acid chains promote long-lasting networks.</description><identifier>ISSN: 1744-683X</identifier><identifier>ISSN: 1744-6848</identifier><identifier>EISSN: 1744-6848</identifier><identifier>DOI: 10.1039/c8sm01388h</identifier><identifier>PMID: 30394485</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Acids ; Bond length ; Bonded joints ; Coarse-grained ; Conformation ; Cosmetology ; Coupling (molecular) ; Couplings ; Crosslinking ; Dynamic couplings ; Hyaluronic acid ; Hydrogen bonding ; Hydrogen bonds ; Joint lubrication ; Lipids ; Lubrication ; Molecular conformation ; Molecular dynamics ; Molecular dynamics simulations ; Molecular oxygen ; Organic acids ; Oxygen atoms ; Phospholipids ; Physical crosslinking ; Polymer chain conformation ; Simulation ; Small-world networks ; Specific sites ; Synovial joints</subject><ispartof>Soft matter, 2018-11, Vol.14 (44), p.8997-94</ispartof><rights>Copyright Royal Society of Chemistry 2018</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c463t-7ea4016ecfcf2004212d9cf61192ad37d62f98b1ae3dbc60b8b918e045aad3a43</citedby><cites>FETCH-LOGICAL-c463t-7ea4016ecfcf2004212d9cf61192ad37d62f98b1ae3dbc60b8b918e045aad3a43</cites><orcidid>0000-0002-2288-819X ; 0000-0002-3207-1570 ; 0000-0002-7505-6063 ; 0000-0002-9405-5461 ; 0000-0002-8201-1736</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,776,780,881,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/30394485$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-239758$$DView record from Swedish Publication Index$$Hfree_for_read</backlink><backlink>$$Uhttps://urn.kb.se/resolve?urn=urn:nbn:se:ri:diva-36615$$DView record from Swedish Publication Index$$Hfree_for_read</backlink></links><search><creatorcontrib>Be dowski, Piotr</creatorcontrib><creatorcontrib>Weber, Piotr</creatorcontrib><creatorcontrib>D dinait, Andra</creatorcontrib><creatorcontrib>Claesson, Per M</creatorcontrib><creatorcontrib>Gadomski, Adam</creatorcontrib><title>Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment</title><title>Soft matter</title><addtitle>Soft Matter</addtitle><description>Hyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and the small world network approach to investigate dynamic couplings using a distance map applied to oxygen atoms in a chain of hyaluronic acid in the presence of phospholipids and water. The distance characterizing the coupling can be defined in various ways to bring out the most evident differences between various scenarios of the polymer chain conformation We show herein a physical distance understood as H-bond length and classes of these distances which are defined in a coarse-grained picture of the molecule. Simulation results indicate that addition of phospholipids has little influence on hyaluronic acid crosslinking. However, longer chains and addition of lipids promote appreciably long lasting (resilient) networks that may be of importance in biological systems. Specific sites for hydrogen bonding of phospholipids to hyaluronic acid have also been identified.
The presence of phospholipids and longer hyaluronic acid chains promote long-lasting networks.</description><subject>Acids</subject><subject>Bond length</subject><subject>Bonded joints</subject><subject>Coarse-grained</subject><subject>Conformation</subject><subject>Cosmetology</subject><subject>Coupling (molecular)</subject><subject>Couplings</subject><subject>Crosslinking</subject><subject>Dynamic couplings</subject><subject>Hyaluronic acid</subject><subject>Hydrogen bonding</subject><subject>Hydrogen bonds</subject><subject>Joint lubrication</subject><subject>Lipids</subject><subject>Lubrication</subject><subject>Molecular conformation</subject><subject>Molecular dynamics</subject><subject>Molecular dynamics simulations</subject><subject>Molecular oxygen</subject><subject>Organic acids</subject><subject>Oxygen atoms</subject><subject>Phospholipids</subject><subject>Physical crosslinking</subject><subject>Polymer chain conformation</subject><subject>Simulation</subject><subject>Small-world networks</subject><subject>Specific sites</subject><subject>Synovial joints</subject><issn>1744-683X</issn><issn>1744-6848</issn><issn>1744-6848</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNqF0s1P5CAUAHBi1qyfF--7qfFiNFUolNKjGT_GRKOJH_FGKKUWbaFCq5n_fumMOyZ7WBMIJO_HC48HADsIHiGI82PJfAsRZqxeAesoIySmjLAfyz1-WgMb3r9AiBlB9CdYw-EYISxdB_VtPfNaiiaSznrfaPOqzXNkq6ieiWZw1mgZCanLSJuor1XUOeWVkWokXW19mI3udOlHIMJ4G5QdfGSEsbEy7zqkaJXpt8BqJRqvtj_XTfBwfnY_mcZXNxeXk5OrWBKK-zhTgkBElaxklUBIEpSUuawoQnkiSpyVNKlyViChcFlICgtW5IgpSFIRwoLgTXC4yOs_VDcUvHO6FW7GrdD8VD-ecOueudMcU4rSoOPv9Wtf8wTnWcqC31_4ztlQqO95q71UTSPMWDVPEIYwzSBMAt37h77YwZlQ-6gCo3kOgzpYqPnzO1Utr4AgH7vLJ-zuet7dacC_P1MORavKJf3bzgB2F8B5uYx-fQ_elVUwv_5n8B9ICrax</recordid><startdate>20181114</startdate><enddate>20181114</enddate><creator>Be dowski, Piotr</creator><creator>Weber, Piotr</creator><creator>D dinait, Andra</creator><creator>Claesson, Per M</creator><creator>Gadomski, Adam</creator><general>Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7QF</scope><scope>7QO</scope><scope>7QQ</scope><scope>7SC</scope><scope>7SE</scope><scope>7SP</scope><scope>7SR</scope><scope>7TA</scope><scope>7TB</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>F28</scope><scope>FR3</scope><scope>H8D</scope><scope>H8G</scope><scope>JG9</scope><scope>JQ2</scope><scope>KR7</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope><scope>P64</scope><scope>7X8</scope><scope>ADTPV</scope><scope>AOWAS</scope><scope>D8V</scope><orcidid>https://orcid.org/0000-0002-2288-819X</orcidid><orcidid>https://orcid.org/0000-0002-3207-1570</orcidid><orcidid>https://orcid.org/0000-0002-7505-6063</orcidid><orcidid>https://orcid.org/0000-0002-9405-5461</orcidid><orcidid>https://orcid.org/0000-0002-8201-1736</orcidid></search><sort><creationdate>20181114</creationdate><title>Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment</title><author>Be dowski, Piotr ; Weber, Piotr ; D dinait, Andra ; Claesson, Per M ; Gadomski, Adam</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c463t-7ea4016ecfcf2004212d9cf61192ad37d62f98b1ae3dbc60b8b918e045aad3a43</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Acids</topic><topic>Bond length</topic><topic>Bonded joints</topic><topic>Coarse-grained</topic><topic>Conformation</topic><topic>Cosmetology</topic><topic>Coupling (molecular)</topic><topic>Couplings</topic><topic>Crosslinking</topic><topic>Dynamic couplings</topic><topic>Hyaluronic acid</topic><topic>Hydrogen bonding</topic><topic>Hydrogen bonds</topic><topic>Joint lubrication</topic><topic>Lipids</topic><topic>Lubrication</topic><topic>Molecular conformation</topic><topic>Molecular dynamics</topic><topic>Molecular dynamics simulations</topic><topic>Molecular oxygen</topic><topic>Organic acids</topic><topic>Oxygen atoms</topic><topic>Phospholipids</topic><topic>Physical crosslinking</topic><topic>Polymer chain conformation</topic><topic>Simulation</topic><topic>Small-world networks</topic><topic>Specific sites</topic><topic>Synovial joints</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Be dowski, Piotr</creatorcontrib><creatorcontrib>Weber, Piotr</creatorcontrib><creatorcontrib>D dinait, Andra</creatorcontrib><creatorcontrib>Claesson, Per M</creatorcontrib><creatorcontrib>Gadomski, Adam</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Aluminium Industry Abstracts</collection><collection>Biotechnology Research Abstracts</collection><collection>Ceramic Abstracts</collection><collection>Computer and Information Systems Abstracts</collection><collection>Corrosion Abstracts</collection><collection>Electronics & Communications Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Materials Business File</collection><collection>Mechanical & Transportation Engineering Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>ANTE: Abstracts in New Technology & Engineering</collection><collection>Engineering Research Database</collection><collection>Aerospace Database</collection><collection>Copper Technical Reference Library</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Civil Engineering Abstracts</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>MEDLINE - Academic</collection><collection>SwePub</collection><collection>SwePub Articles</collection><collection>SWEPUB Kungliga Tekniska Högskolan</collection><jtitle>Soft matter</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Be dowski, Piotr</au><au>Weber, Piotr</au><au>D dinait, Andra</au><au>Claesson, Per M</au><au>Gadomski, Adam</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment</atitle><jtitle>Soft matter</jtitle><addtitle>Soft Matter</addtitle><date>2018-11-14</date><risdate>2018</risdate><volume>14</volume><issue>44</issue><spage>8997</spage><epage>94</epage><pages>8997-94</pages><issn>1744-683X</issn><issn>1744-6848</issn><eissn>1744-6848</eissn><abstract>Hyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and the small world network approach to investigate dynamic couplings using a distance map applied to oxygen atoms in a chain of hyaluronic acid in the presence of phospholipids and water. The distance characterizing the coupling can be defined in various ways to bring out the most evident differences between various scenarios of the polymer chain conformation We show herein a physical distance understood as H-bond length and classes of these distances which are defined in a coarse-grained picture of the molecule. Simulation results indicate that addition of phospholipids has little influence on hyaluronic acid crosslinking. However, longer chains and addition of lipids promote appreciably long lasting (resilient) networks that may be of importance in biological systems. Specific sites for hydrogen bonding of phospholipids to hyaluronic acid have also been identified.
The presence of phospholipids and longer hyaluronic acid chains promote long-lasting networks.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>30394485</pmid><doi>10.1039/c8sm01388h</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0002-2288-819X</orcidid><orcidid>https://orcid.org/0000-0002-3207-1570</orcidid><orcidid>https://orcid.org/0000-0002-7505-6063</orcidid><orcidid>https://orcid.org/0000-0002-9405-5461</orcidid><orcidid>https://orcid.org/0000-0002-8201-1736</orcidid></addata></record> |
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| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Acids Bond length Bonded joints Coarse-grained Conformation Cosmetology Coupling (molecular) Couplings Crosslinking Dynamic couplings Hyaluronic acid Hydrogen bonding Hydrogen bonds Joint lubrication Lipids Lubrication Molecular conformation Molecular dynamics Molecular dynamics simulations Molecular oxygen Organic acids Oxygen atoms Phospholipids Physical crosslinking Polymer chain conformation Simulation Small-world networks Specific sites Synovial joints |
| title | Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment |
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