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 Candida antarctica lipase B (CALB) catalyzed regioselective mono aza-Michael addition of Benzhydrazide to Diethyl maleat (DEM) we decided to carry out molecular dynamics (MD) simulation studies in parallel with our experimental study. W...
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American Chemical Society (ACS)
2022
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cracsoc:10.26434/chemrxiv-2022-2gkg4 2024-04-07T07:47:47+00:00 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 Iran's National Elites Foundation Iran's National Elites Foundation 2022 http://dx.doi.org/10.26434/chemrxiv-2022-2gkg4 https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61d4b9e85b23d49074147c15/original/solvent-dependent-activity-of-candida-antarctica-lipase-b-and-its-correlation-with-a-regioselective-mono-aza-michael-addition-experimental-and-molecular-dynamics-simulation-studies.pdf unknown American Chemical Society (ACS) https://creativecommons.org/licenses/by-nc-nd/4.0/ posted-content 2022 cracsoc https://doi.org/10.26434/chemrxiv-2022-2gkg4 2024-03-08T00:18:35Z With the aim of gaining understanding of the molecular basis of Candida antarctica lipase B (CALB) catalyzed regioselective mono aza-Michael addition of Benzhydrazide to Diethyl maleat (DEM) 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 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. Other/Unknown Material Antarc* Antarctica ACS Publications |
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ACS Publications |
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unknown |
description |
With the aim of gaining understanding of the molecular basis of Candida antarctica lipase B (CALB) catalyzed regioselective mono aza-Michael addition of Benzhydrazide to Diethyl maleat (DEM) 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 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. |
author2 |
Iran's National Elites Foundation Iran's National Elites Foundation |
format |
Other/Unknown Material |
author |
Nazarian, Zohreh Arab, Seyed Shahriar |
spellingShingle |
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 |
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 |
American Chemical Society (ACS) |
publishDate |
2022 |
url |
http://dx.doi.org/10.26434/chemrxiv-2022-2gkg4 https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61d4b9e85b23d49074147c15/original/solvent-dependent-activity-of-candida-antarctica-lipase-b-and-its-correlation-with-a-regioselective-mono-aza-michael-addition-experimental-and-molecular-dynamics-simulation-studies.pdf |
genre |
Antarc* Antarctica |
genre_facet |
Antarc* Antarctica |
op_rights |
https://creativecommons.org/licenses/by-nc-nd/4.0/ |
op_doi |
https://doi.org/10.26434/chemrxiv-2022-2gkg4 |
_version_ |
1795674915773349888 |