The effect of aqueous solutions of selected ionic liquids solutions on Ideonella sakaiensis PETase with bis(2-hydroxyethyl) terephthalate (BHET) substrate were studied by means of molecular dynamics simulations in order to identify the possible effect of ionic liquids on the structure and dynamics of enzymatic Polyethylene terephthalate (PET) hydrolysis. The use of specific ionic liquids can potentially enhance the enzymatic hydrolyses of PET where these ionic liquids are known to partially dissolve PET. The aqueous solution of cholinium phosphate were found to have the smallest effect of the structure of PETase, and its interaction with (BHET) as substrate was comparable to that with the pure water. Thus, the cholinium phosphate was identified as possible candidate as ionic liquid co-solvent to study the enzymatic hydrolyses of PET.
- MeSH
- Burkholderiales enzymology MeSH
- Hydrophobic and Hydrophilic Interactions MeSH
- Hydrolases metabolism MeSH
- Hydrolysis MeSH
- Ionic Liquids chemistry MeSH
- Protein Conformation MeSH
- Phthalic Acids chemistry MeSH
- Polyethylene Terephthalates chemistry MeSH
- Solvents chemistry MeSH
- Molecular Dynamics Simulation MeSH
- Hydrogen Bonding MeSH
- Publication type
- Journal Article MeSH
