{"title":"几丁质和壳聚糖对胶原蛋白亲和力的分子动力学模拟:pH值的影响以及钠和钙阳离子的存在","authors":"Maciej Przybyłek, Piotr Bełdowski","doi":"10.15259/pcacd.28.013","DOIUrl":null,"url":null,"abstract":"Chitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial fluid, making it a good candidate for joint disease treatment. The structural and energetic consequences of intermolecular interactions are crucial for understanding the biolubrication phenomenon and other important biomedical features. However, the properties of biopolymers, including their complexation abilities, are influenced by the nature of the aqueous medium with which they interact. In this study, we employed molecular dynamics simulations to describe the effect of pH and the presence of sodium and calcium cations on the stability of molecular complexes formed by collagen type II with chitin and chitosan oligosaccharides. Based on Gibbs free energy of binding, all considered complexes are thermodynamically stable over the entire pH range. The affinity between chitosan oligosaccharide and collagen is highly influenced by pH, while oligomeric chitin shows no pH-dependent effect on the stability of molecular assemblies with collagen. On the other hand, the presence of sodium and calcium cations has a negligible effect on the affinity of chitin and chitosan for collagen.","PeriodicalId":44461,"journal":{"name":"Progress on Chemistry and Application of Chitin and its Derivatives","volume":null,"pages":null},"PeriodicalIF":0.8000,"publicationDate":"2023-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"MOLECULAR DYNAMICS SIMULATIONS OF THE AFFINITY OF CHITIN AND CHITOSAN FOR COLLAGEN: THE EFFECT OF pH AND THE PRESENCE OF SODIUM AND CALCIUM CATIONS\",\"authors\":\"Maciej Przybyłek, Piotr Bełdowski\",\"doi\":\"10.15259/pcacd.28.013\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Chitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial fluid, making it a good candidate for joint disease treatment. The structural and energetic consequences of intermolecular interactions are crucial for understanding the biolubrication phenomenon and other important biomedical features. However, the properties of biopolymers, including their complexation abilities, are influenced by the nature of the aqueous medium with which they interact. In this study, we employed molecular dynamics simulations to describe the effect of pH and the presence of sodium and calcium cations on the stability of molecular complexes formed by collagen type II with chitin and chitosan oligosaccharides. Based on Gibbs free energy of binding, all considered complexes are thermodynamically stable over the entire pH range. The affinity between chitosan oligosaccharide and collagen is highly influenced by pH, while oligomeric chitin shows no pH-dependent effect on the stability of molecular assemblies with collagen. On the other hand, the presence of sodium and calcium cations has a negligible effect on the affinity of chitin and chitosan for collagen.\",\"PeriodicalId\":44461,\"journal\":{\"name\":\"Progress on Chemistry and Application of Chitin and its Derivatives\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.8000,\"publicationDate\":\"2023-09-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Progress on Chemistry and Application of Chitin and its Derivatives\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.15259/pcacd.28.013\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"MATERIALS SCIENCE, BIOMATERIALS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Progress on Chemistry and Application of Chitin and its Derivatives","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.15259/pcacd.28.013","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, BIOMATERIALS","Score":null,"Total":0}
MOLECULAR DYNAMICS SIMULATIONS OF THE AFFINITY OF CHITIN AND CHITOSAN FOR COLLAGEN: THE EFFECT OF pH AND THE PRESENCE OF SODIUM AND CALCIUM CATIONS
Chitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial fluid, making it a good candidate for joint disease treatment. The structural and energetic consequences of intermolecular interactions are crucial for understanding the biolubrication phenomenon and other important biomedical features. However, the properties of biopolymers, including their complexation abilities, are influenced by the nature of the aqueous medium with which they interact. In this study, we employed molecular dynamics simulations to describe the effect of pH and the presence of sodium and calcium cations on the stability of molecular complexes formed by collagen type II with chitin and chitosan oligosaccharides. Based on Gibbs free energy of binding, all considered complexes are thermodynamically stable over the entire pH range. The affinity between chitosan oligosaccharide and collagen is highly influenced by pH, while oligomeric chitin shows no pH-dependent effect on the stability of molecular assemblies with collagen. On the other hand, the presence of sodium and calcium cations has a negligible effect on the affinity of chitin and chitosan for collagen.
期刊介绍:
Progress in the Chemistry and Application of Chitin and its Derivatives is an annual journal focused on all aspects of production, modification, enzymology and application of chitin and its many derivatives, including chitosan. The journal publishes full-length papers as well as invited reviews. To be considered, papers must present original research that has not been published or accepted for publication elsewhere. The language of the journal will be English.