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）是消耗量最大的石油基聚合物之一，其作为废物的积累会造成环境污染。从这个意义上讲，微生物及其酶的使用代表了最环保，最有效的净化方法。在这项工作中，PE催化酶降解的分子对接模拟是使用以下酶进行的：漆酶（Lac），锰过氧化物酶（MnP），木质素过氧化物酶（LiP）和非特异性过氧化酶（UnP）。分别计算酶腔中的PE结合能，PE结合亲和力和PE结合位点的尺寸。提出了四种假设的PE生物降解途径，分别使用单独的酶，提出一种途径，使用协同酶组合。这些结果表明，在自然界中，酶以协同方式起作用，利用它们的特定功能进行有机污染物降解的非常有效的顺序催化过程。在此过程中，Lac（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是一种多用途酶，由于其具有空腔特征，可为降解PE和其他污染物提供有希望的实际应用。这是第一个在PE酶解的计算机报道中，显示了PE与酶的相互作用方式以及降解机理。