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Stability of cellulase in ionic liquids: correlations between enzyme activity and COSMO-RS descriptors

Ionic liquids (ILs) are effective in pretreating cellulose for enhanced enzymatic saccharification, however ILs can inactivate cellulases. To guide the selection of ILs, the activity of cellulase was correlated with COSMO-RS calculations and descriptors of ILs including hydrogen bond (H-bond) basici...

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Autores principales: Pedersen, Jacob Nedergaard, Pérez, Bianca, Guo, Zheng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6877754/
https://www.ncbi.nlm.nih.gov/pubmed/31767916
http://dx.doi.org/10.1038/s41598-019-53523-5
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author Pedersen, Jacob Nedergaard
Pérez, Bianca
Guo, Zheng
author_facet Pedersen, Jacob Nedergaard
Pérez, Bianca
Guo, Zheng
author_sort Pedersen, Jacob Nedergaard
collection PubMed
description Ionic liquids (ILs) are effective in pretreating cellulose for enhanced enzymatic saccharification, however ILs can inactivate cellulases. To guide the selection of ILs, the activity of cellulase was correlated with COSMO-RS calculations and descriptors of ILs including hydrogen bond (H-bond) basicity/acidity, polarity and ion size. Trends were deduced using an anion-series and a cation-series of ionic liquids in aqueous solutions. The activity in the cation-series was best correlated with the size of varied cations, whereas the activity in the anion-series showed a pronounced correlation to H-bond basicity and polarity of different anions. COSMO-RS was further used to predict the solubility of cellulose in ILs, which was correlated with cellulase activity on IL-pretreated cellulose. The best correlations were found between the enzyme activity in the anion-series ILs and the logarithmic activity coefficients, the H-bond energy, H-bond basicity and polarizability, underlining that the anion plays a crucial role in cellulose dissolution.
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spelling pubmed-68777542019-12-05 Stability of cellulase in ionic liquids: correlations between enzyme activity and COSMO-RS descriptors Pedersen, Jacob Nedergaard Pérez, Bianca Guo, Zheng Sci Rep Article Ionic liquids (ILs) are effective in pretreating cellulose for enhanced enzymatic saccharification, however ILs can inactivate cellulases. To guide the selection of ILs, the activity of cellulase was correlated with COSMO-RS calculations and descriptors of ILs including hydrogen bond (H-bond) basicity/acidity, polarity and ion size. Trends were deduced using an anion-series and a cation-series of ionic liquids in aqueous solutions. The activity in the cation-series was best correlated with the size of varied cations, whereas the activity in the anion-series showed a pronounced correlation to H-bond basicity and polarity of different anions. COSMO-RS was further used to predict the solubility of cellulose in ILs, which was correlated with cellulase activity on IL-pretreated cellulose. The best correlations were found between the enzyme activity in the anion-series ILs and the logarithmic activity coefficients, the H-bond energy, H-bond basicity and polarizability, underlining that the anion plays a crucial role in cellulose dissolution. Nature Publishing Group UK 2019-11-25 /pmc/articles/PMC6877754/ /pubmed/31767916 http://dx.doi.org/10.1038/s41598-019-53523-5 Text en © The Author(s) 2019 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Pedersen, Jacob Nedergaard
Pérez, Bianca
Guo, Zheng
Stability of cellulase in ionic liquids: correlations between enzyme activity and COSMO-RS descriptors
title Stability of cellulase in ionic liquids: correlations between enzyme activity and COSMO-RS descriptors
title_full Stability of cellulase in ionic liquids: correlations between enzyme activity and COSMO-RS descriptors
title_fullStr Stability of cellulase in ionic liquids: correlations between enzyme activity and COSMO-RS descriptors
title_full_unstemmed Stability of cellulase in ionic liquids: correlations between enzyme activity and COSMO-RS descriptors
title_short Stability of cellulase in ionic liquids: correlations between enzyme activity and COSMO-RS descriptors
title_sort stability of cellulase in ionic liquids: correlations between enzyme activity and cosmo-rs descriptors
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6877754/
https://www.ncbi.nlm.nih.gov/pubmed/31767916
http://dx.doi.org/10.1038/s41598-019-53523-5
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