Computational Study of Complex Formation between Hyaluronan Polymers and Polyarginine Peptides at Various Ratios

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dc.contributor.authorKulik, Nataliacs
dc.contributor.authorMinofar, Babakcs
dc.contributor.authorJugl, Adamcs
dc.contributor.authorPekaƙ, Miloslavcs
dc.coverage.issue40cs
dc.coverage.volume39cs
dc.date.issued2023-09-29cs
dc.description.abstractHyaluronic acid, a naturally occurring carbohydrate biopolymer in human tissues, finds wide application in cosmetics, medicine, and material science. Its anionic properties play a crucial role in its interaction with positively charged macromolecules and ions. Among these macromolecules, positively charged arginine molecules or polyarginine peptides demonstrate potential in drug delivery when complexed with hyaluronan. This study aimed to compare and elucidate the results of both experimental and computational investigations on the interactions between hyaluronic acid polymers and polyarginine peptides. Experimental findings revealed that by varying the length of polyarginine peptides and the molar ratio, it is possible to modulate the size, solubility, and stability of hyaluronan-arginine particles. To further explore these interactions, molecular dynamics simulations were conducted to model the complexes formed between hyaluronic acid polymers and arginine peptides. The simulations are considered in different molar ratios and lengths of polyarginine peptides. By analysis of the data, we successfully determined the shape and size of the resulting complexes. Additionally, we identified the primary driving forces behind complex formation and explained the observed variations in peptide interactions with hyaluronan.en
dc.formattextcs
dc.format.extent14212-14222cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationLangmuir. 2023, vol. 39, issue 40, p. 14212-14222.en
dc.identifier.doi10.1021/acs.langmuir.3c01318cs
dc.identifier.issn0743-7463cs
dc.identifier.orcid0000-0003-0602-2334cs
dc.identifier.orcid0000-0002-3878-0917cs
dc.identifier.other184967cs
dc.identifier.urihttp://hdl.handle.net/11012/244165
dc.language.isoencs
dc.publisherAmerican Chemical Societycs
dc.relation.ispartofLangmuircs
dc.relation.urihttps://pubs.acs.org/doi/full/10.1021/acs.langmuir.3c01318cs
dc.rightsCreative Commons Attribution 4.0 Internationalcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/0743-7463/cs
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/cs
dc.subjectFree energyen
dc.subjectMolecular mechanicsen
dc.subjectMoleculesen
dc.subjectPeptides and proteinsen
dc.subjectPolymersen
dc.titleComputational Study of Complex Formation between Hyaluronan Polymers and Polyarginine Peptides at Various Ratiosen
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-184967en
sync.item.dbtypeVAVen
sync.item.insts2025.02.03 15:38:56en
sync.item.modts2025.01.17 16:49:52en
thesis.grantorVysokĂ© učenĂ­ technickĂ© v Brně. Fakulta chemickĂĄ. Ústav fyzikĂĄlnĂ­ a spotƙebnĂ­ chemiecs
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Ústav fyzikální a spotƙební chemie