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

resumo

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.

palavras-chave

CANDIDA-RUGOSA LIPASE; BURKHOLDERIA-CEPACIA LIPASE; PORCINE PANCREATIC LIPASE; THERMOMYCES-LANUGINOSUS; ESTERIFICATION REACTION; IMMOBILIZED LIPASE; OIL; BIOLUBRICANTS; BIOCATALYST; SELECTIVITY

categoria

Biotechnology & Applied Microbiology; Engineering

autores

de Melo, JJC; Goncalves, JR; Brandao, LMD; Souza, RL; Pereira, MM; Lima, AS; Soares, CMF

nossos autores

agradecimentos

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].

Partilhe este projeto

Publicações similares

Usamos cookies para atividades de marketing e para lhe oferecer uma melhor experiência de navegação. Ao clicar em “Aceitar Cookies” você concorda com nossa política de cookies. Leia sobre como usamos cookies clicando em "Política de Privacidade e Cookies".