以分子動力模擬探討甲基丙烯酸酯改質Beta-角蛋白與乙二醇殼聚醣之分子結構和交互作用

Abstract

過去的研究已證實，經過甲基丙烯酸酯改質的α-角蛋白和乙二醇殼聚醣所合成的水凝膠具有優異的生物活性和機械性能。然而，相對於來自哺乳動物的α-角蛋白，來自鳥類和爬蟲類的β-角蛋白具有同樣豐富的材料來源和更強的機械性質，但相關研究相對較少。因此，本論文旨在探討以甲基丙烯酸酯改質的β-角蛋白和乙二醇殼聚醣為材料基礎的複合材料的材料性質，同時探究以β-角蛋白替代α-角蛋白的可行性，以及其與乙二醇殼聚醣混合後是否能產生緊密的相互作用。本研究利用分子動力學模擬方法，從微觀角度分析材料的結構和相互作用。根據先前文獻中合成光交聯水凝膠的方法，我們修改了力場並建立了甲基丙烯酸酯改質的β-角蛋白和乙二醇殼聚醣的分子模型。通過建立多個模型，包括單一或複合材料、改質或未改質、低濃度或高濃度，並比較分子結構的變化和氫鍵的形成情況，我們獲得了以下結果。改質對β-角蛋白的結構影響不大，但改質使乙二醇殼聚醣降低了親水性並增強了分子內相互作用。此外，複合材料中的β-角蛋白和乙二醇殼聚醣之間形成了緊密的相互作用，較單一材料模型具有更穩定的結構和增強的相互作用。綜上所述，本研究的結果支持改質的β-角蛋白和乙二醇殼聚醣作為複合材料的潛力。這項研究為水凝膠材料的開發和設計提供了新的方向，同時也期望能更有效地利用大量的羽毛廢棄物。未來的研究可以進一步深入瞭解這些材料的性質和應用潛力，以促進生物醫學領域的發展和永續資源的利用。

Previous studies have demonstrated the excellent biological activity and mechanical properties of methacrylated-modified α-keratin and glycol chitosan hydrogels. However, compared to α-keratin derived from mammals, β-keratin derived from avian and reptilian sources offers abundant material resources and stronger mechanical properties, yet there is limited research in this area. Therefore, the aim of this study is to investigate the material properties of composite hydrogels based on methacrylated-modified β-keratin and glycol chitosan, and explore the feasibility of using β-keratin as a substitute for α-keratin, as well as the potential for strong interactions when mixed with glycol chitosan. Molecular dynamics simulations were employed to analyze the structures and interactions of the materials from a microscopic perspective. Based on the synthetic methods used in previous literature for crosslinked hydrogels, the force fields were modified to develop molecular models of methacrylated-modified β-keratin and glycol chitosan. Various models were created, including single or composite materials, modified or unmodified, and low or high concentrations. The changes in molecular structures and the formation of hydrogen bonds were compared using secondary structure analysis, gyration radius, end-to-end distance, and radial distribution functions. The results showed that the modification had little effect on the structure of β-keratin, but it reduced the hydrophilicity and enhanced the intramolecular interactions of glycol chitosan. Moreover, the composite materials exhibited tighter interactions and more stable structures compared to the individual material models. In conclusion, this study supports the potential of using methacrylated-modified β-keratin and glycol chitosan as composite materials. The findings provide new insights for the development and design of hydrogel materials, while also highlighting the opportunity for the valorization of abundant feather waste. Further research is needed to gain a deeper understanding of the properties and potential applications of these materials, contributing to advancements in the field of biomedical engineering and sustainable resource utilization.