Regenerated Hoof Keratin from 1-Ethyl-3-Methylimidazolium Acetate and Insights into Disulfide-Ionic Liquid Interactions from MD Simulation.,ChemistryOpen

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Regenerated Hoof Keratin from 1-Ethyl-3-Methylimidazolium Acetate and Insights into Disulfide-Ionic Liquid Interactions from MD Simulation.
ChemistryOpen ( IF 2.5 ) Pub Date : 2020-06-08 , DOI: 10.1002/open.202000096
Christina Apostolidou _{1,

2}

Affiliation

Regeneration of the hoof keratin from ionic liquids was never successful in the past because the ionic liquids were not strong enough. However, this biomaterial starts to play a central role for the preparation of biofilms in the future. In the present study, hoof keratin was regenerated for the first time from an ionic liquid by experiment and characterized by FTIR spectroscopy, Differential Scanning Calorimetry (DSC) and Scanning Electron Microscopy (SEM). As 1‐Ethyl‐3‐methylimidazolium acetate is strong enough to dissolve hooves, which have a lot of disulfide bonds, a Molecular Dynamics (MD) simulation was performed with this ionic liquid and diphenyl disulfide. The MD simulation reveals that not only the cation as postulated after experiments were carried out, but also the anion is very important for the dissolution process. This complete picture was and is not accessible via experiments and is therefore valuable for future investigations. The anion always interacts with the disulfide bond, whereas the cation prefers in some situations a strong H−O interaction with the anion. If the cations and the anions are separated from each other so that the cation can not interact with the anion, both interact with the disulfide bond. The high solvation power of this solvent is shown by the fact that the cation interacts from the left and right side and the anion from above and below the disulfide bond.

中文翻译：

用 1-乙基-3-甲基咪唑乙酸盐再生蹄角蛋白，并通过 MD 模拟深入了解二硫键-离子液体相互作用。

过去，由于离子液体的强度不够，用离子液体再生蹄角蛋白从未成功。然而，这种生物材料开始在未来生物膜的制备中发挥核心作用。在本研究中，首次通过实验从离子液体中再生蹄角蛋白，并通过 FTIR 光谱、差示扫描量热法 (DSC) 和扫描电子显微镜 (SEM) 进行表征。由于 1-乙基-3-甲基咪唑乙酸盐的强度足以溶解具有大量二硫键的蹄，因此用这种离子液体和二苯基二硫醚进行了分子动力学 (MD) 模拟。MD模拟表明，不仅是实验后假设的阳离子，而且阴离子对于溶解过程也非常重要。这张完整的图片无论过去还是现在都无法通过实验获得，因此对于未来的研究很有价值。阴离子总是与二硫键相互作用，而阳离子在某些情况下更喜欢与阴离子发生强 H−O 相互作用。如果阳离子和阴离子彼此分开，使得阳离子不能与阴离子相互作用，则两者都与二硫键相互作用。该溶剂的高溶剂化能力通过以下事实显示：阳离子从二硫键的左侧和右侧相互作用，阴离子从二硫键的上方和下方相互作用。

更新日期：2020-06-08

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