生物活性玻璃(Bioactive glass, BG)具有優異的生物活性與骨傳導性，被廣泛應用於骨組織的再生與修復。其中，鋅離子的添加能夠增加生物活性玻璃的抗菌和抗發炎性，引起了許多的研究興趣。然而，有關鋅對生物活性玻璃生物活性的影響，相關文獻的看法仍不一致。本研究使用噴霧乾燥法(Spray drying, SD)分別合成58S、68S、76S以及鋅摻雜生物活性玻璃粉末，接著依序分析粉末的晶體結構、形貌、化學組成和比表面積，同時評估其體外生物活性與細胞毒性。此外，為了增加實驗結果的可靠性，使用密度泛函理論(Density function theory, DFT)分子動力學模擬，以液態淬火法(Liquid quench method)模擬未摻雜與不同濃度鋅摻雜的生物活性玻璃原子模型。
結果顯示，鋅的摻雜會減少生物活性玻璃的比表面積，降低非架橋氧(Non-bridging oxygen, NBO)的數量，進而抑制氫氧基磷灰石（Hydroxyapatite, HA）的生成，因此會降低生物活性玻璃之生物活性。藉由綜合比較實驗與模擬數據的結果，本研究討論了鋅摻雜對於生物活性玻璃的生物活性之影響機制。

Bioactive glass (BG) exhibits excellent bioactivity and osteoconductivity, widely used in regeneration and repair of bone tissue. The addition of zinc ions enhances potential antibacterial and anti-inflammatory properties of BG, capturing abundant interest in research. However, the effects of Zn on the bioactivity of BG are still controversial in the literature. In this study, 58S, 68S, 76S, and Zn-doped BG powders were each synthesized by using spray drying method, followed by analyzing the crystal structure, morphology, chemical composition, and specific surface area of the powders sequentially, at the same time, evaluating in vitro bioactivity and cytotoxicity. Besides, to increase the reliability of the experimental results, molecular dynamics simulations based on density functional theory (DFT) were conducted by using the liquid quench method to simulate both pure and different concentrations of Zn-doped BG atomic models.
The results demonstrated that Zn-doped decreased the specific surface area of BG, reduced the quantity of non-bridging oxygen (NBO), and further inhibited the formation of hydroxyapatite (HA), thereby lowering the bioactivity of the BG. By comparing the results of the experimental and simulation data, this study discussed the mechanisms under the influence of Zn doping on the bioactivity of BG.

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