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Abstract
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.
Supplementary materials
Title
Supplementary information for: Solvent Dependent Activity of Candida Antarctica lipase B and its Correlation with a Regioselective Mono Aza-Michael Addition – Experimental and Molecular Dynamics Simulation Studies
Description
Supplementary information containing following data: NMR spectra and docking results
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