Grupo de Química Teórica, UFRGS - Universidade Federal do Rio Grande do Sul, Av. Bento Gonçalves, 9500. Bairro Agronomia., Porto Alegre, RS, 91501-970, Brazil.
Departamento de Farmacociências, UFCSPA - Universidade Federal de Ciências da Saúde de Porto Alegre, Sarmento Leite 245, Porto Alegre, RS, 90050-170, Brazil.
J Mol Model. 2021 Jan 23;27(2):46. doi: 10.1007/s00894-021-04671-x.
Polyurethanes (PU) are multifunctional polymers, used in automotive industry, in coatings, rigid and flexible foams, and also in biomimetic materials. In the same way as all plastic waste, the incorrect disposal of these materials leads to the accumulation of polyurethanes in the environment. To reduce the amount of waste as well as add value to degradation products, bioremediation methods have been studied for waste management of PU. Enzymes of the hydrolases class have been experimentally tested for enzymatic degradation of PU, with very promising results. In this work, two enzymes that can degrade polyurethanes were studied by molecular dynamics simulations: a protease and an esterase, both from Pseudomonas. From molecular dynamics simulations analysis, it was observed the stability of the structures, both in the simulations of the free enzymes and in the simulations of the complexes with a PU monomer. Hydrogen bonds were formed with the monomer and the enzymes throughout the simulation time, and the interaction free energy was found to be strongly negative, pointing to strong interactions in both cases.
聚氨酯（PU）是一种多功能聚合物，用于汽车工业、涂料、刚性和柔性泡沫，以及仿生材料。与所有塑料废物一样，这些材料的不当处理会导致聚氨酯在环境中的积累。为了减少废物的数量，并为降解产物增加价值，已经研究了生物修复方法来管理 PU 废物。水解酶类的酶已被实验测试用于 PU 的酶促降解，结果非常有前景。在这项工作中，通过分子动力学模拟研究了两种能够降解聚氨酯的酶：一种蛋白酶和一种酯酶，均来自假单胞菌。通过分子动力学模拟分析，观察到了结构的稳定性，无论是在自由酶的模拟中，还是在与 PU 单体的复合物的模拟中。在整个模拟过程中，氢键与单体和酶形成，并且发现相互作用自由能为负值，表明两种情况下的相互作用都很强。
