Computer-Aided Laccase Engineering: Toward Biological Oxidation of Arylamines

摘要: Oxidation of arylamines, such as aniline, is high industrial interest, and laccases have been proposed biocatalysts to replace harsh chemical oxidants. However, the reaction hampered by redox potential substrate at acid pH, enzyme engineering required improve oxidation. In this work, instead trying enzyme, we aim toward (transient) substrate’s propose a more reliable strategy. We successfully combined computational approach with experimental validation rationally design an improved biocatalyst. The in silico protocol combines classical quantum mechanics deliver atomic electronic level detail on two main processes involved: binding electron transfer. After mutant expression comparison parent type, kinetic results show that accurately predicts aniline’s oxidation (2-fold kcat increase) engineered variant for biocatalyzed polyanili...