Modeling alcohol dehydrogenase catalysis in deep eutectic solvent/water mixtures

The use of oxidoreductases (EC1) in non-conventional reaction media has been increasingly explored. In particular, deep eutectic solvents (DESs) have emerged as a novel class of solvents. Herein, an in-depth study of bioreduction with an alcohol dehydrogenase (ADH) in the DES glyceline is presented. The activity and stability of ADH in mixtures of glyceline/water with varying water contents were measured. Furthermore, the thermodynamic water activity and viscosity of mixtures of glyceline/water have been determined. For a better understanding of the observations, molecular dynamics simulations were performed to quantify the molecular flexibility, hydration layer, and intraprotein hydrogen bonds of ADH. The behavior of the enzyme in DESs follows the classic dependence of water activity (aW) in non-conventional media. At low aW values (<0.2), ADH does not show any activity; at higher aW values, the activity was still lower than that in pure water due to the high viscosities of the DES. These findings could be further explained by increased enzyme flexibility with increasing water content.

Subjects

alcohol dehydrogenase

deep eutectic solvents

molecular dynamics

solvent effects

thermodynamics

DDC Class

600: Technik

Funding(s)

Projekt DEAL

More Funding Information

This work was financially supported by Deutsche Forschungsgemeinschaft (DFG) grant nos. KA 4399/3-1 and JA 2500/5-1; jointly acquired project.

Lizenz

https://creativecommons.org/licenses/by/4.0/

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cbic.201900624.pdf

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844.79 KB

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Modeling alcohol dehydrogenase catalysis in deep eutectic solvent/water mixtures