Solvent-dependent activity of Candida antarctica lipase B and its correlation with a regioselective mono aza-Michael addition - experimental and molecular dynamics simulation studies
With the aim of gaining understanding of the molecular basis of commercially available Candida antarctica lipase B (CALB) immobilized on polyacrylic resin catalyzed regioselective mono aza-Michael addition of Benzhydrazide to Diethyl maleate we decided to carry out molecular dynamics (MD) simulation...
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ftpubmed:oai:pubmedcentral.nih.gov:9449572 2023-05-15T13:54:00+02:00 Solvent-dependent activity of Candida antarctica lipase B and its correlation with a regioselective mono aza-Michael addition - experimental and molecular dynamics simulation studies Nazarian, Zohreh Arab, Seyed Shahriar 2022-08-19 http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9449572/ https://doi.org/10.1016/j.heliyon.2022.e10336 en eng Elsevier http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9449572/ http://dx.doi.org/10.1016/j.heliyon.2022.e10336 © 2022 The Author(s) https://creativecommons.org/licenses/by-nc-nd/4.0/This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). CC-BY-NC-ND Heliyon Research Article Text 2022 ftpubmed https://doi.org/10.1016/j.heliyon.2022.e10336 2022-09-11T00:56:45Z With the aim of gaining understanding of the molecular basis of commercially available Candida antarctica lipase B (CALB) immobilized on polyacrylic resin catalyzed regioselective mono aza-Michael addition of Benzhydrazide to Diethyl maleate we decided to carry out molecular dynamics (MD) simulation studies in parallel with our experimental study. We found a correlation between the activity of CALB and the choice of solvent. Our study showed that solvent affects the performance of the enzyme due to the binding of solvent molecules to the enzyme active site region, and the solvation energy of substrates in the different solvents. We also found that CALB is only active in nonpolar solvent (i.e. Hexane), and therefore we investigated the influence of Hexane on the catalytic activity of CALB for the reaction. The results of this study and related experimental validation from our studies have been discussed here. Text Antarc* Antarctica PubMed Central (PMC) Heliyon 8 8 e10336 |
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Research Article Nazarian, Zohreh Arab, Seyed Shahriar Solvent-dependent activity of Candida antarctica lipase B and its correlation with a regioselective mono aza-Michael addition - experimental and molecular dynamics simulation studies |
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Research Article |
description |
With the aim of gaining understanding of the molecular basis of commercially available Candida antarctica lipase B (CALB) immobilized on polyacrylic resin catalyzed regioselective mono aza-Michael addition of Benzhydrazide to Diethyl maleate we decided to carry out molecular dynamics (MD) simulation studies in parallel with our experimental study. We found a correlation between the activity of CALB and the choice of solvent. Our study showed that solvent affects the performance of the enzyme due to the binding of solvent molecules to the enzyme active site region, and the solvation energy of substrates in the different solvents. We also found that CALB is only active in nonpolar solvent (i.e. Hexane), and therefore we investigated the influence of Hexane on the catalytic activity of CALB for the reaction. The results of this study and related experimental validation from our studies have been discussed here. |
format |
Text |
author |
Nazarian, Zohreh Arab, Seyed Shahriar |
author_facet |
Nazarian, Zohreh Arab, Seyed Shahriar |
author_sort |
Nazarian, Zohreh |
title |
Solvent-dependent activity of Candida antarctica lipase B and its correlation with a regioselective mono aza-Michael addition - experimental and molecular dynamics simulation studies |
title_short |
Solvent-dependent activity of Candida antarctica lipase B and its correlation with a regioselective mono aza-Michael addition - experimental and molecular dynamics simulation studies |
title_full |
Solvent-dependent activity of Candida antarctica lipase B and its correlation with a regioselective mono aza-Michael addition - experimental and molecular dynamics simulation studies |
title_fullStr |
Solvent-dependent activity of Candida antarctica lipase B and its correlation with a regioselective mono aza-Michael addition - experimental and molecular dynamics simulation studies |
title_full_unstemmed |
Solvent-dependent activity of Candida antarctica lipase B and its correlation with a regioselective mono aza-Michael addition - experimental and molecular dynamics simulation studies |
title_sort |
solvent-dependent activity of candida antarctica lipase b and its correlation with a regioselective mono aza-michael addition - experimental and molecular dynamics simulation studies |
publisher |
Elsevier |
publishDate |
2022 |
url |
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9449572/ https://doi.org/10.1016/j.heliyon.2022.e10336 |
genre |
Antarc* Antarctica |
genre_facet |
Antarc* Antarctica |
op_source |
Heliyon |
op_relation |
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9449572/ http://dx.doi.org/10.1016/j.heliyon.2022.e10336 |
op_rights |
© 2022 The Author(s) https://creativecommons.org/licenses/by-nc-nd/4.0/This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). |
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CC-BY-NC-ND |
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https://doi.org/10.1016/j.heliyon.2022.e10336 |
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