abstract
Lipases (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 mu mol/h mg); CRL obtained productivity for oleic acid-C18:1 (380.80 mu mol/h mg), and PPL achieved productivity for lauric acid-C12:0 (71.27 mu mol/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 mu mol/h mg). The combination of in silico evaluation and experimental data gave similar results, demonstrating that in silico approaches are a promising alternative for reducing screening tests and minimizing laboratory time in the bio-catalysis area by identifying the lipases with the greatest reaction potential, as in the case of this proposal.
keywords
CANDIDA-RUGOSA LIPASE; BURKHOLDERIA-CEPACIA LIPASE; PORCINE PANCREATIC LIPASE; THERMOMYCES-LANUGINOSUS; ESTERIFICATION REACTION; IMMOBILIZED LIPASE; OIL; BIOLUBRICANTS; BIOCATALYST; SELECTIVITY
subject category
Biotechnology & Applied Microbiology; Engineering
authors
de Melo, JJC; Goncalves, JR; Brandao, LMD; Souza, RL; Pereira, MM; Lima, AS; Soares, CMF
our authors
Matheus M. Pereira
Researcheracknowledgements
This work was supported by Conselho Nacional de Desenvolvimento Cientifico e Tecnologico [CNPq]; CoordenacAo de Aperfeicoamento de Pessoal de Nivel Superior-Brasil [CAPES]-Finance Code 001 and FundacAo de Apoio a Pesquisa e a InovacAo Tecnologica do Estado de Sergipe [FAPITEC/SE].