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...
Published in: | Heliyon |
---|---|
Main Authors: | , |
Format: | Article in Journal/Newspaper |
Language: | English |
Published: |
Elsevier
2022
|
Subjects: | |
Online Access: | https://doi.org/10.1016/j.heliyon.2022.e10336 https://doaj.org/article/f7721dbf7a544b14a82e47d2bb883bd1 |
id |
ftdoajarticles:oai:doaj.org/article:f7721dbf7a544b14a82e47d2bb883bd1 |
---|---|
record_format |
openpolar |
spelling |
ftdoajarticles:oai:doaj.org/article:f7721dbf7a544b14a82e47d2bb883bd1 2023-05-15T13:47:25+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 Zohreh Nazarian Seyed Shahriar Arab 2022-08-01T00:00:00Z https://doi.org/10.1016/j.heliyon.2022.e10336 https://doaj.org/article/f7721dbf7a544b14a82e47d2bb883bd1 EN eng Elsevier http://www.sciencedirect.com/science/article/pii/S2405844022016243 https://doaj.org/toc/2405-8440 2405-8440 doi:10.1016/j.heliyon.2022.e10336 https://doaj.org/article/f7721dbf7a544b14a82e47d2bb883bd1 Heliyon, Vol 8, Iss 8, Pp e10336- (2022) aza-Michael addition Regioselective synthesis CALB Biocatalysis Computational simulation Molecular dynamics simulation Science (General) Q1-390 Social sciences (General) H1-99 article 2022 ftdoajarticles https://doi.org/10.1016/j.heliyon.2022.e10336 2022-12-30T23:48:44Z 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. Article in Journal/Newspaper Antarc* Antarctica Directory of Open Access Journals: DOAJ Articles Heliyon 8 8 e10336 |
institution |
Open Polar |
collection |
Directory of Open Access Journals: DOAJ Articles |
op_collection_id |
ftdoajarticles |
language |
English |
topic |
aza-Michael addition Regioselective synthesis CALB Biocatalysis Computational simulation Molecular dynamics simulation Science (General) Q1-390 Social sciences (General) H1-99 |
spellingShingle |
aza-Michael addition Regioselective synthesis CALB Biocatalysis Computational simulation Molecular dynamics simulation Science (General) Q1-390 Social sciences (General) H1-99 Zohreh Nazarian Seyed Shahriar Arab Solvent-dependent activity of Candida antarctica lipase B and its correlation with a regioselective mono aza-Michael addition - experimental and molecular dynamics simulation studies |
topic_facet |
aza-Michael addition Regioselective synthesis CALB Biocatalysis Computational simulation Molecular dynamics simulation Science (General) Q1-390 Social sciences (General) H1-99 |
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 |
Article in Journal/Newspaper |
author |
Zohreh Nazarian Seyed Shahriar Arab |
author_facet |
Zohreh Nazarian Seyed Shahriar Arab |
author_sort |
Zohreh Nazarian |
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 |
https://doi.org/10.1016/j.heliyon.2022.e10336 https://doaj.org/article/f7721dbf7a544b14a82e47d2bb883bd1 |
genre |
Antarc* Antarctica |
genre_facet |
Antarc* Antarctica |
op_source |
Heliyon, Vol 8, Iss 8, Pp e10336- (2022) |
op_relation |
http://www.sciencedirect.com/science/article/pii/S2405844022016243 https://doaj.org/toc/2405-8440 2405-8440 doi:10.1016/j.heliyon.2022.e10336 https://doaj.org/article/f7721dbf7a544b14a82e47d2bb883bd1 |
op_doi |
https://doi.org/10.1016/j.heliyon.2022.e10336 |
container_title |
Heliyon |
container_volume |
8 |
container_issue |
8 |
container_start_page |
e10336 |
_version_ |
1766247096149606400 |