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

IF 0.8 Q4 MATERIALS SCIENCE, BIOMATERIALS Progress on Chemistry and Application of Chitin and its Derivatives Pub Date : 2023-09-30 DOI:10.15259/pcacd.28.013
Maciej Przybyłek, Piotr Bełdowski
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引用次数: 0

摘要

壳聚糖和几丁质是一种很有前途的生物聚合物,在生物医学的许多领域都有应用,如组织工程和粘补充。壳聚糖与滑液的天然成分透明质酸具有相似的特性,使其成为关节疾病治疗的良好候选者。分子间相互作用的结构和能量结果对于理解生物润滑现象和其他重要的生物医学特征至关重要。然而,生物聚合物的性质,包括它们的络合能力,受到与它们相互作用的水介质性质的影响。在这项研究中,我们采用分子动力学模拟来描述pH和钠离子和钙离子的存在对II型胶原与几丁质和壳聚糖形成的分子复合物稳定性的影响。基于吉布斯结合自由能,所有考虑的配合物在整个pH范围内都是热力学稳定的。低聚壳聚糖与胶原的亲和力受pH的影响较大,而寡聚几丁质对其与胶原分子组装的稳定性无pH依赖性。另一方面,钠离子和钙离子的存在对甲壳素和壳聚糖对胶原蛋白的亲和力的影响可以忽略不计。
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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.
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来源期刊
CiteScore
1.10
自引率
16.70%
发文量
19
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.
期刊最新文献
MOLECULAR DYNAMICS SIMULATIONS OF THE AFFINITY OF CHITIN AND CHITOSAN FOR COLLAGEN: THE EFFECT OF pH AND THE PRESENCE OF SODIUM AND CALCIUM CATIONS PREPARATION AND PHYSICOCHEMICAL CHARACTERISTICS OF AN IODINE AND BISMUTH CONTAINING COMPOSITE MATERIAL BASED ON CHITOSAN ON OBTAINING BINARY POLYELECTROLYTE COMPLEXES OF CHITOSAN BOMBYX MORI WITH COLLAGEN ADSORPTION OF SILVER IONS ON CHITOSAN HYDROGEL BEADS THE EFFECTS OF APPLYING CHITOSAN OF DIFFERENT MOLECULAR WEIGHTS ON THE GROWTH AND QUALITY OF KAMCHATKA BERRIES (LONICERA CAERULEA L.): PART 1
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