Polyurethanases: Three-dimensional structures and molecular dynamics simulations of enzymes that degrade polyurethane

• Published in: Journal of molecular graphics & modelling 2019-06, Vol.89, p.82-95
• Main Authors: do Canto, Vanessa Petry, Thompson, Claudia Elizabeth, Netz, Paulo Augusto
• Format: Article
• Language: English
• Subjects: Amidohydrolases - chemistry; Binding Sites; Catalysis; Docking; Enzymatic degradation; Homology modeling; Hydrolysis; Hydrophobic and Hydrophilic Interactions; Molecular Conformation; Molecular Docking Simulation; Molecular dynamics; Molecular Dynamics Simulation; Polyurethanase; Polyurethane; Polyurethanes - chemistry; Protein Binding; Protein Conformation; Stereoisomerism; Three-dimensional structure
• ISSN: 1093-3263; 1873-4243
• DOI: 10.1016/j.jmgm.2019.03.001

The global production of plastics increases every year, because these materials are widely used in several segments of modern life. Polyurethanes are a very important class of polymers, used in many areas of everyday life, from automotive equipments to mattresses. The waste management usually involves accumulation in landfills, incineration, and reuse processes. However, bioremediation processes are being increasingly tested, due to the efficiency of enzymes in the degradation, besides adding value to the generated waste. Several experimental tests indicate that hydrolases, such as proteases, ureases, and esterases, are able to degrade polyurethanes. In this work, the three-dimensional structure of enzymes that are experimentally know to degrade polyurethanes were obtained for the first time, by the technique of homology modeling. The theoretical models showed good stereochemical quality and through molecular dynamics simulations analysis it was observed the stability of the structures. The molecular docking results indicated that all ligands, monomers of polyurethane, showed favorable interactions with the modeled enzymes. [Display omitted] •Polyurethanases are enzymes that degrade polyurethanes.•Theoretical models of polyurethanases showed good stereochemical quality.•Monomers of polyurethane showed favorable interactions with the polyurethanases.•Molecular dynamics simulations provide insights about stability of polyurethanases.