title: Modeling Based Structural Insights into Biodegradation of the Herbicide Diuron by Laccase-1 from Ceriporiopsis subvermispora.
abstract: The herbicide diuron (3-(3,4-dichlorophenyl)-1,1-dimethylurea) is used in many agricultural crops and non-crop areas worldwide, leading to the pollution of the aquatic environment by soil leaching. White rot fungi and its lignin modifying enzymes, peroxidases and laccases, are responsible for its degradation. Therefore, it is of interest to explore the potential use of Ceriporiopsis subvermispora laccase (CersuLac1) in the biotransformation of this herbicide by using its enzyme laccase. However, the structure of laccase from Ceriporiopsis subvermispora is still unknown. Hence, a model of laccase was constructed using homology modeling. The model was further used to dock p-methylbenzoate in the presence of four copper ions to analyze molecular basis of its binding and interaction. The ligand-protein interaction is stereo-chemically favorable in nature. The presence of the single protonated Lys457 was necessary for catalysis, being coordinated by a cupper ion. The best pose of diuron on CersuLac1 has a theoretical Ki of 2.91 mM. This is comparable to the KM values for laccases from other organisms with similar compounds. Thus, we document the insights for the potential use of laccase from Ceriporiopsis subvermispora in the biotransfrormation of diuron.
authors.affiliation: Departamento de Ciências Biológicas, Universidade Estadual do Paraná, UNESPAR, campus de União da Vitória; Praça Coronel Amazonas, s/n, União da Vitória, Paraná, Brazil, 84600-000.
authors.forename: Ana Carolina
authors.initials: AC
authors.lastname: Vieira
authors.affiliation: Departamento de Bioquímica, Universidade Estadual de Maringá, UEM, Av. Colombo, 5.790, Bloco I89, Maringá, Paraná, Brazil, 87020-900.
authors.forename: Cidnei
authors.initials: C
authors.lastname: Marschalk
authors.affiliation: Departamento de Bioquímica, Universidade Estadual de Maringá, UEM, Av. Colombo, 5.790, Bloco I89, Maringá, Paraná, Brazil, 87020-900.
authors.forename: Débora Carina
authors.initials: DC
authors.lastname: Biavatti
authors.affiliation: Departamento de Ciências Biológicas, Universidade Estadual do Paraná, UNESPAR, campus de União da Vitória; Praça Coronel Amazonas, s/n, União da Vitória, Paraná, Brazil, 84600-000.
authors.forename: Carla Andréia
authors.initials: CA
authors.lastname: Lorscheider
authors.affiliation: Departamento de Bioquímica, Universidade Estadual de Maringá, UEM, Av. Colombo, 5.790, Bloco I89, Maringá, Paraná, Brazil, 87020-900.
authors.forename: Rosane Marina
authors.initials: RM
authors.lastname: Peralta
authors.affiliation: Departamento de Bioquímica, Universidade Estadual de Maringá, UEM, Av. Colombo, 5.790, Bloco I89, Maringá, Paraná, Brazil, 87020-900.
authors.forename: Flavio Augusto Vicente
authors.initials: FA
authors.lastname: Seixas
keywords: Ceriporiopsis subvermispora; bioremediation; diuron; laccase-1; molecular docking