College of Environmental Science and Engineering, Hunan University and Key Laboratory of Environmental Biology and Pollution Control (Hunan University), Ministry of Education, Changsha 410082, PR China.
College of Environmental Science and Engineering, Hunan University and Key Laboratory of Environmental Biology and Pollution Control (Hunan University), Ministry of Education, Changsha 410082, PR China.
Chemosphere. 2018 Jul;203:139-150. doi: 10.1016/j.chemosphere.2018.03.179. Epub 2018 Mar 27.
The molecular docking has been employed successfully to study the mechanism of biodegradation in the environmental remediation in the past few years, although medical science and biology are the main application areas for it. Molecular docking is a very convenient and low cost method to understand the reaction mechanism of proteins or enzymes with ligands with a high accuracy. This paper mainly provides a review for the application of molecular docking between organic pollutants and enzymes. It summarizes the fundamental knowledge of molecular docking, such as its theory, available softwares and main databases. Moreover, five types of pollutants, including phenols, BTEX (benzene, toluene, ethylbenzene, and xylenes), nitrile, polycyclic aromatic hydrocarbons (PAHs), and high polymer (e.g., lignin and cellulose), are discussed from molecular level. Different removal mechanisms are also explained in detail via docking technology. Even though this method shows promising application in the research of biodegradation, further studies are still needed to relate with actual condition.
在过去的几年中，尽管医学科学和生物学是其主要应用领域，但分子对接已成功地应用于研究环境修复中的生物降解机制。分子对接是一种非常方便且低成本的方法，可以高精度地了解蛋白质或酶与配体的反应机制。本文主要综述了有机污染物与酶之间的分子对接在环境科学中的应用。总结了分子对接的基本原理，包括其理论、可用软件和主要数据库。此外，还从分子水平上讨论了 5 种污染物，包括酚类、BTEX（苯、甲苯、乙苯和二甲苯）、腈类、多环芳烃（PAHs）和高分子（如木质素和纤维素）。通过对接技术还详细解释了不同的去除机制。尽管该方法在生物降解研究中显示出有前景的应用，但仍需要进一步研究以与实际情况相关联。
