Evaluation of lipase access tunnels and analysis of substance transport in comparison with experimental data

Bioprocess Biosyst Eng. 2022 May 18. doi: 10.1007/s00449-022-02731-x. Online ahead of print.ABSTRACTLipases (E.C. 3.1.1.3) have buried active sites and used access tunnels in the transport of substrates and products for biotransformation processes. Computational methods are used to predict the trajectory and energy profile of ligands through these tunnels, and they complement the experimental methodologies because they filter data, optimizing laboratory time and experimental costs. Access tunnels of Burkholderia cepacia lipase (BCL), Candida rugosa lipase (CRL), and porcine pancreas lipase (PPL) and the transport of fatty acids, alcohols and esters through the tunnels were evaluated using the online server CaverWeb V1.0, and server calculation results were compared with experimental data (productivity). BCL showed higher productivity with palmitic acid-C16:0 (4029.95 µmol/h mg); CRL obtained productivity for oleic acid-C18:1 (380.80 µmol/h mg), and PPL achieved productivity for lauric acid-C12:0 (71.27 µmol/h mg). The highest probability of transport for BCL is through the tunnels 1 and 2, for CRL through the tunnel 1, and for PPL through the tunnels 1, 2, 3 and 4. Thus, the best in silico result was the transport of the substrates palmitic acid and ethanol and product ethyl palmitate in tunnel 1 of BCL. This result corroborates with the best result for the productivity data (higher productivity for BCL with palmitic acid-4029.95 µmol/h mg). The combination of in silico e...

Source: Bioprocess and Biosystems Engineering - May 18, 2022 Category: Biomedical Engineering Authors: J éssica Jéssi C de Melo Jesica Ribeiro Gon çalves Luma M de S Brand ão Ranyere L Souza Matheus M Pereira Álvaro S Lima Cleide M F Soares Source Type: research