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脂肪酶B的溶剂依赖性活性及其与区域选择性单氮杂-Michael加成反应的相关性——实验与分子动力学模拟研究

Solvent-dependent activity of lipase B and its correlation with a regioselective mono aza-Michael addition - experimental and molecular dynamics simulation studies.

作者信息

Nazarian Zohreh, Arab Seyed Shahriar

机构信息

Faculty of Biological Sciences, Tarbiat Modares University, Jalal Highway, Tehran 14115-154, Iran.

Department of Chemistry and Petroleum Sciences, Shahid Beheshti University, Evin, Tehran 1983963113, Iran.

出版信息

Heliyon. 2022 Aug 19;8(8):e10336. doi: 10.1016/j.heliyon.2022.e10336. eCollection 2022 Aug.

DOI:10.1016/j.heliyon.2022.e10336
PMID:36090210
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9449572/
Abstract

With the aim of gaining understanding of the molecular basis of commercially available 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 ( 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.

摘要

为了深入了解固定在聚丙烯酸树脂上的商业脂肪酶B（CALB）催化苯甲酰肼与马来酸二乙酯进行区域选择性单氮杂-Michael加成反应的分子基础，我们决定在开展实验研究的同时进行分子动力学（MD）模拟研究。我们发现CALB的活性与溶剂的选择之间存在关联。我们的研究表明，由于溶剂分子与酶活性位点区域的结合以及底物在不同溶剂中的溶剂化能，溶剂会影响酶的性能。我们还发现CALB仅在非极性溶剂（己烷）中具有活性，因此我们研究了己烷对CALB催化该反应活性的影响。本文讨论了该研究结果以及我们研究中的相关实验验证。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6426/9449572/97e7eb0e8fe5/gr11.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6426/9449572/9e51ecda851e/gr2.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6426/9449572/97e7eb0e8fe5/gr11.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6426/9449572/e7200934fa63/ga1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6426/9449572/141cd6e2bdbf/sc1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6426/9449572/6e289ecb081d/sc2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6426/9449572/bf1349318dca/gr1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6426/9449572/9e51ecda851e/gr2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6426/9449572/5fc930614b8a/gr3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6426/9449572/22605454cd2a/gr4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6426/9449572/c79c458d3e59/gr5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6426/9449572/9b9661bf41f6/gr6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6426/9449572/5c1bf2ce44a0/gr7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6426/9449572/5c24d4fc70fb/gr8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6426/9449572/cb871ceec7d0/gr9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6426/9449572/298e36dca9f4/gr10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6426/9449572/97e7eb0e8fe5/gr11.jpg

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