New tyrosinases with putative action against contaminants of emerging concern

• Published in: Proteins, structure, function, and bioinformatics Vol. 89; no. 9; pp. 1180 - 1192
• Main Authors: Xavier Senra, Marcus Vinicius, Fonseca, Ana Lúcia
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 01.09.2021; Wiley Subscription Services, Inc
• Subjects: Allosteric properties; Anti-Bacterial Agents - chemistry; Anti-Bacterial Agents - metabolism; Aquatic ecosystems; Aromatic compounds; Binding energy; Binding Sites; Biocatalysts; Bioinformatics; Biosensors; Ciliates; Ciliophora - chemistry; Ciliophora - enzymology; Ciliophora - genetics; Consumer products; Contaminants; Crystallography, X-Ray; emerging contaminants; Environmental impact; Environmental Restoration and Remediation; Fine chemicals; Fresh Water - chemistry; Freshwater organisms; Gene Expression; Genomes; genomics; Homology; Humans; molecular docking; Molecular Docking Simulation; Monophenol Monooxygenase - chemistry; Monophenol Monooxygenase - genetics; Monophenol Monooxygenase - metabolism; Pesticides; Pesticides - chemistry; Pesticides - metabolism; Phenolic compounds; phenoloxidases; Phenols; Phylogeny; Production costs; Protein Binding; Protein Conformation, alpha-Helical; Protein Conformation, beta-Strand; Protein Interaction Domains and Motifs; Protein Structure, Tertiary; Protozoan Proteins - chemistry; Protozoan Proteins - genetics; Protozoan Proteins - metabolism; Selectivity; Substrate Specificity; Target recognition; Thermodynamics; Three dimensional models; Toxins; Tyrosinase; Water Pollutants, Chemical - chemistry; Water Pollutants, Chemical - metabolism; biocatalysts; genomics; molecular docking; phenoloxidases; emerging contaminants
• ISSN: 0887-3585; 1097-0134
• DOI: 10.1002/prot.26139

Tyrosinases (EC 1.14.18.1) are type‐3 copper metalloenzymes with strong oxidative capacities and low allosteric selectivity to phenolic and non‐phenolic aromatic compounds, which have been used as biosensors and biocatalysts to mitigate the impacts of environmental contaminants over aquatic ecosystems. However, the widespread use of these polyphenol oxidases is limited by elevated production costs and restricted knowledge on their spectrum of action. Here, six tyrosinase homologs were identified and characterized from the genomes of four widespread freshwater ciliates using bioinformatics. Next, we performed a virtual screening to calculate binding energies between 3D models of these homologs and ~ 1000 contaminants of emerging concern (CECs), as an indirect approach to identify likely and unlikely targets for tyrosinases. Many fine chemicals, pharmaceuticals, personal care products, illicit drugs, natural toxins, and pesticides exhibited strong binding energies to these new tyrosinases, suggesting the spectrum of targets of these enzymes might be considerably broader than previously thought. Many ciliates, including those carrying tyrosinase genes, are fast‐growing unicellular microeukaryotes that can be efficiently cultured, at large scales, under in vitro conditions, suggesting these organisms should be regarded as potential low‐cost sources of new environmental biotechnological molecules.