Universidad Politécnica de Tlaxcala. San Pedro Xalcatzinco, Tepeyanco, Tlaxcala C. P. 90180, Mexico.
Departamento de Fisicomatemáticas, Facultad de Ciencias Químicas, Benemérita Universidad Autónoma de Puebla, Av. San Claudio y 14 Sur, Col. San Manuel, C.P. 72570, Puebla, Pue., Mexico.
J Hazard Mater. 2021 Jun 5;411:125118. doi: 10.1016/j.jhazmat.2021.125118. Epub 2021 Jan 14.
Polyethylene (PE) is one of the most highly consumed petroleum-based polymers and its accumulation as waste causes environmental pollution. In this sense, the use of microorganisms and their enzymes represents the most ecofriendly and effective decontamination approach. In this work, molecular docking simulation for catalytic enzyme degradation of PE was carried out using individual enzymes: laccase (Lac), manganese peroxidase (MnP), lignin peroxidase (LiP) and unspecific peroxygenase (UnP). PE-binding energy, PE-binding affinity and dimensions of PE-binding sites in the enzyme cavity were calculated in each case. Four hypothetical PE biodegradation pathways were proposed using individual enzymes, and one pathway was proposed using a synergic enzyme combination. These results show that in nature, enzymes act in a synergic manner, using their specific features to undertake an extraordinarily effective sequential catalytic process for organopollutants degradation. In this process, Lac (oxidase) is crucial to provide hydrogen peroxide to the medium to ensure pollutant breakdown. UnP is a versatile enzyme that offers a promising practical application for the degradation of PE and other pollutants due to its cavity features. This is the first in silico report of PE enzymatic degradation, showing the mode of interaction of PE with enzymes as well as the degradation mechanism.
聚乙烯（PE）是消耗石油最多的聚合物之一，其作为废物的积累会造成环境污染。从这个意义上说，使用微生物及其酶代表了最环保和有效的净化方法。在这项工作中，使用单个酶：漆酶（Lac）、锰过氧化物酶（MnP）、木质素过氧化物酶（LiP）和非特异性过氧化物酶（UnP），对 PE 的催化酶降解进行了分子对接模拟。在每种情况下，都计算了 PE 结合能、PE 结合亲和力和酶腔中 PE 结合位点的尺寸。使用单个酶提出了四种假设的 PE 生物降解途径，并使用协同酶组合提出了一种途径。这些结果表明，在自然界中，酶以协同的方式发挥作用，利用其特定的特征来进行特别有效的有机污染物降解的连续催化过程。在这个过程中，漆酶（氧化酶）对于向介质提供过氧化氢以确保污染物分解至关重要。UnP 是一种多功能酶，由于其腔特征，为 PE 和其他污染物的降解提供了有前途的实际应用。这是 PE 酶促降解的第一个计算机模拟报告，显示了 PE 与酶的相互作用模式以及降解机制。
