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

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Abstract

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.

Original languageEnglish
Pages (from-to)23372-23379
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume23
Issue number40
DOIs
StatePublished - Oct 28 2021

Bibliographical note

Funding Information:
Qi Qiao and Qing Shao acknowledge the support from the Startup Funds of the University of Kentucky. Qing Shao acknowledges the support from Igniting Research Collaboration at the University of Kentucky. Jian Shi acknowledges the support from the National Science Foundation under Cooperative Agreement No. 1632854.

Publisher Copyright:
© the Owner Societies.

ASJC Scopus subject areas

  • Physics and Astronomy (all)
  • Physical and Theoretical Chemistry

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