Regenerated Hoof Keratin from 1‐Ethyl‐3‐Methylimidazolium Acetate and Insights into Disulfide‐Ionic Liquid Interactions from MD Simulation

• Main Author: Christina Apostolidou
• Format: Article
• Language: English
• Published: Wiley-VCH 2020-06-01
• Series: ChemistryOpen
• Subjects: disulfide groups; green chemistry; hoof keratin; ionic liquids; molecular dynamics
• Online Access: https://doi.org/10.1002/open.202000096

Abstract 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.