do Canto Vanessa Petry, Thompson Claudia Elizabeth, Netz Paulo Augusto
Grupo de Química Teórica, UFRGS - Universidade Federal do Rio Grande do Sul, Av. Bento Gonçalves, 9500. Bairro Agronomia, 91501 - 970, Porto Alegre, RS, Brazil.
Departamento de Farmacociências, UFCSPA - Universidade Federal de Ciências da Saúde de Porto Alegre, Sarmento Leite 245, 90050-170, Porto Alegre, RS, Brazil.
J Mol Graph Model. 2019 Jun;89:82-95. doi: 10.1016/j.jmgm.2019.03.001. Epub 2019 Mar 6.
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.
全球塑料产量逐年增加，因为这些材料在现代生活的多个领域得到广泛应用。聚氨酯是一类非常重要的聚合物，在日常生活的许多领域都有使用，从汽车设备到床垫。废物管理通常包括在垃圾填埋场堆积、焚烧和再利用过程。然而，由于酶在降解过程中的效率，以及为产生的废物增加价值，生物修复过程正越来越多地得到测试。多项实验测试表明，水解酶，如蛋白酶、脲酶和酯酶，能够降解聚氨酯。在这项工作中，首次通过同源建模技术获得了实验已知能降解聚氨酯的酶的三维结构。理论模型显示出良好的立体化学质量，通过分子动力学模拟分析观察到了结构的稳定性。分子对接结果表明，所有聚氨酯单体配体与建模酶都表现出良好的相互作用。
