Effects of water on the solvation and structure of lipase in deep eutectic solvents containing a protein destabilizer and stabilizer.

Aqueous deep eutectic solvent (DES) solutions emerge as new media for biocatalysis. The large number of DESs provides a space for designing solutions with desired features. One challenge for this design is to understand the fundamental relationship between the water effect on biocatalysis and the DES compositions. We investigate the solvation and structure of a lipase protein in two DESs containing a protein destabilizer (choline : urea (1 : 2)) and stabilizer (choline : glycerol (1 : 2)) and their 1 : 1 aqueous solution using molecular dynamics simulations. The lipase protein in the pure aqueous solution is simulated as the reference. The lipase protein remains folded in both DESs and their aqueous solutions. In both DESs, water molecules weaken the solvation shell of the lipase protein by reducing the protein-DES hydrogen bond lifetimes. However, the water molecules change the surface area and conformation of the active site on the lipase protein differently in the two DESs. Our simulations indicate that the impact on active sites plays an important role in differentiating the effect of water on biocatalysis in aqueous DESs.

• Publication year

  2021

• Venue

  Physical Chemistry, Chemical Physics - PCCP

• Publication date

  2021-10-12

• Fields of study

  Medicine, Chemistry

• Identifiers
  DOI 10.1039/d1cp03282hPMID 34636834
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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