title: Modeling of laccase inhibition by formetanate pesticide using theoretical approaches.
abstract: The inhibition of laccase enzymatic catalytic activity by formetanate hydrochloride (FMT) was investigated by cyclic voltammetry and by quantum chemical calculations based on density functional theory with a protein fragmentation approach. The cyclic voltammograms were obtained using a biosensor prepared by enzyme immobilization on gold electrodes modified with gold nanoparticles and 4-aminophenol as the target molecule. The decrease in the peak current in the presence of FMT was used to characterize the inhibition process. The calculations identified Asp206 as the most relevant moiety in the interaction of FMT with the laccase enzymatic ligand binding domain. The amino acid residue Cys453 was important, because the Cys453-FMT interaction energy was not affected by the dielectric constant, although it was not a very close residue. This study provides an overview of how FMT inhibits laccase catalytic activity.
authors.affiliation: Departamento de Química Analítica e Físico-Química, Centro de Ciências, Universidade Federal do Ceará, Bloco 940, Campus do Pici, 60440-900 Fortaleza, CE, Brazil.
authors.forename: Ana C V
authors.initials: AC
authors.lastname: Martins
authors.affiliation: Departamento de Química Analítica e Físico-Química, Centro de Ciências, Universidade Federal do Ceará, Bloco 940, Campus do Pici, 60440-900 Fortaleza, CE, Brazil.
authors.forename: Francisco W P
authors.initials: FW
authors.lastname: Ribeiro
authors.affiliation: Departamento de Bioquímica, Universidade Federal do Rio Grande do Sul, 90035-003 Porto Alegre, RS, Brazil.
authors.forename: Geancarlo
authors.initials: G
authors.lastname: Zanatta
authors.affiliation: Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030 Campus do Pici, 60455-760 Fortaleza, CE, Brazil.
authors.forename: Valder N
authors.initials: VN
authors.lastname: Freire
authors.affiliation: REQUIMTE, Instituto Superior de Engenharia do Porto, Rua Dr. António Bernardino de Almeida 431, 4200-072 Porto, Portugal.
authors.forename: Simone
authors.initials: S
authors.lastname: Morais
authors.affiliation: Departamento de Química Analítica e Físico-Química, Centro de Ciências, Universidade Federal do Ceará, Bloco 940, Campus do Pici, 60440-900 Fortaleza, CE, Brazil.
authors.forename: Pedro
authors.initials: P
authors.lastname: de Lima-Neto
authors.affiliation: Departamento de Química Analítica e Físico-Química, Centro de Ciências, Universidade Federal do Ceará, Bloco 940, Campus do Pici, 60440-900 Fortaleza, CE, Brazil. Electronic address: adriana@ufc.br.
authors.forename: Adriana N
authors.initials: AN
authors.lastname: Correia
mesh_terms: D055162:Biocatalysis; D002219:Carbamates / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D004305:Dose-Response Relationship, Drug; D004553:Electric Conductivity; D004563:Electrochemistry; D004785:Environmental Pollutants / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D004800:Enzymes, Immobilized / Q000037:antagonists & inhibitors / Q000737:chemistry / Q000378:metabolism; D006046:Gold / Q000737:chemistry; D042845:Laccase / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism; D008958:Models, Molecular; D010575:Pesticides / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D011487:Protein Conformation; D011789:Quantum Theory; D055672:Static Electricity; D055454:Trametes / Q000201:enzymology
chemical_list: D002219:Carbamates; D004785:Environmental Pollutants; D004791:Enzyme Inhibitors; D004800:Enzymes, Immobilized; D010575:Pesticides; C100163:formetanate; D006046:Gold; D042845:Laccase
keywords: Amino acid residues; Density functional theory; Enzymatic catalysis; Inhibition; Molecular docking; Quantum chemical calculations