以分子動力學模擬探討由甲基丙烯酸酯改質之 alpha 角蛋白及乙二醇殼聚醣混和溶液之分子結構 及交互作用

Abstract

生物 3D 列印應用於生物醫學領域是一項創新的技術，可用於製造出具有生物相容性和生物活性的器官和組織，它結合了生物材料、細胞和 3D 列印技術可以設計和製造具有適當機械性能和生物活性特性，三維列印 3D 墨水有多種功能，3D 墨水用於在 3D 列印中製造出物體的形狀與結構。它可以被逐層固化，以構建具有複雜幾何形狀的物體。特殊的 3D 生物墨水可用於生物打印，用於構建生物組織和器官的三維結構。這種墨水通常包含細胞、生物活性分子和支持材料。隨著科技的發展，可能會湧現出更多創新的應用。然而，現有的生物墨水供應不足。在這項模擬中，本文選擇了模擬中的 alpha 角蛋白和乙二醇殼聚醣再藉由甲基丙烯酸改質來模擬三維生物列印的可固化生物墨水，在微觀尺度中先分析出角蛋白和聚乙二醇殼聚醣是否有因甲基丙烯酸的改質夠型上有所改變，以及探討在不同濃度下所造成的影響，進而來觀察是否影響角蛋白和聚乙二醇殼聚醣結構上與改質前的差異，再通過 Polymatic 的交聯，比較出各種模型的交聯度。儘管人髮角蛋白可以提供生物所需的功能，但乙二醇殼聚醣等其他成分可以更顯著增強結構的生物墨水強度。透過使用不同比例的角蛋白甲基丙烯酸酯和聚乙二醇殼聚醣甲基丙烯酸酯來分析材料不同比例下的構型及交聯度。通過不同比例的角蛋白甲基丙烯酸酯和聚乙二醇殼聚醣甲基丙烯酸酯進行了結構上及分子間及分子內的交互作用力以及交聯度的比較。希望透過分子模擬，可以幫助開發 3D 墨水的開發者對於生物墨水有更加深入的認識，並促進生物墨水材料的研發。

 3D bioprinting in the field of biomedical applications is an innovative technology that enables the manufacturing of organs and tissues with biocompatibility and bioactivity. It combines biomaterials, cells, and 3D printing techniques to design and fabricate structures with appropriate mechanical properties and biological functionality. The use of3D bio-inks with various functionalities is crucial for shaping and structuring objects during 3D printing. These bio-inks can be selectively cured layer by layer to build objects with complex geometries. Specifically designed 3D bio-inks are used in bioprinting to create three-dimensional structures of biological tissues and organs. Such bioinks typically contain cells, bioactive molecules, and supporting materials. In this study, common biomaterials such as keratin and glycol chitosan were selected as readily available sources to develop UV-curable bio-inks for 3D bioprinting. The impact methacrylate on the structures of keratin and glycol chitosan, as well as their differences before and after modification, were investigated at the microscopic scale. The crosslinking of various formulations was then compared using Polymatic to determine the crosslinking density. While keratin can provide the necessary biological functions, other components such as glycol chitosan significantly enhance the strength of the bio ink. Different ratios of keratin methacrylate and glycol chitosan methacrylate were analyzed to understand their structural configurations and crosslinking densities. Molecular simulations were employed to investigate the intermolecular and intramolecular interactions and to gain deeper insights into bio-ink materials. It is hoped that these molecular simulations can assist bio-ink developers in understanding the characteristics of bio-inks and further advance the development of bio-ink materials.