Computational Assessment of Botrytis cinerea Lipase for Biofuel Production

Abstract

The demand for ecofriendly green catalysts for biofuel synthesis is greatly increasing with the effects of fossil fuel depletion. Fungal lipases are abundantly used as biocatalysts for the synthesis of biofuel. The use of Botrytis cinerea lipase is an excellent approach for the conversion of agroindustrial residues into biofuel. In this study, phylogenetic analyses were carried out and the physicochemical properties of B. cinerea lipase were assessed. Furthermore, the protein structure of B. cinerea lipase was predicted and refined. Putative energy-rich phytolipid compounds were explored as a substrate for the synthesis of biofuel, owing to B. cinerea lipase catalysis. Approximately 161 plant-based fatty acids were docked with B. cinerea lipase in order to evaluate their binding affinities and interactions. Among the docked fatty acids, the top ten triglycerides having the lowest number of binding affinities with B. cinerea lipase were selected, and their interactions were assessed. The top three triglycerides having the greatest number of hydrogen bonds and hydrophobic interactions were selected for simulations of 20 ns. The docking and simulations revealed that docosahexaenoic acid, dicranin, and hexadeca-7,10,13-trienoic acid had stable bonding with the B. cinerea lipase. Therefore, B. cinerea lipase has the potential to be used for the transesterification of fatty acids into biofuels, whereas docosahexaenoic acid, dicranin, and hexadeca-7,10,13-trienoic acid can be used as substrates of B. cinerea lipase for biofuel synthesis.

A Theoretical and Experimental Study for Enzymatic Biodiesel Production from Babassu Oil (Orbignya sp.) Using Eversa Lipase

“…In general, Van der Waals interactions have low binding energy. However, the combination of several Van der Waals forces confers a stabilizing force on the protein-protein and protein-ligand complexes [46]. Most The catalytic triad of lipase Eversa ® Transform 2.0 comprises ASP206, HIS268, and SER153 [41].…”

“…In general, Van der Waals interactions have low binding energy. However, the combination of several Van der Waals forces confers a stabilizing force on the protein-protein and protein-ligand complexes [46]. Most of the time, the first interactions between the enzyme and the substrate are non-covalent.…”

“…However, it was observed that, contrary to what was exposed in the molecular docking results (Table 4), all ligands at some point formed hydrogen bonds in molecular dynamics. These results can be explained by the difference between a dynamic process (molecular dynamics) and a static process (molecular docking) [46]. In addition, the excess of exposed bonds in molecular dynamics may be due to bonds formed with the solvent of the system [25].…”

Atomevo: a web server combining protein modelling, docking, molecular dynamic simulation and MMPBSA analysis of Candida antarctica lipase B (CalB) fusion protein

“…Enzymes, such as lipase, exhibit great potential in bioenergy and biomedicine are widely used for biofuel production (Fatma et al 2021 ). However, there are increasing demand of efficient enzymes for practical application.…”