Application of molecular docking for the degradation of organic pollutants in the environmental remediation: A review. (July 2018)

• Record Type: Journal Article
• Authors: Liu, Zhifeng; Liu, Yujie; Zeng, Guangming; Shao, Binbin; Chen, Ming; Li, Zhigang; Jiang, Yilin; Liu, Yang; Zhang, Yu; Zhong, Hua
• Is Part Of: Chemosphere. Volume 203(2018)
• Page Start: 139
• Page End: 150
• Publication Date: 2018-07
• Subjects: Molecular docking -- Organic pollutants -- Enzyme catalysis -- Biodegradation -- Environmental remediation; Pollution -- Periodicals; Pollution -- Physiological effect -- Periodicals; Environmental sciences -- Periodicals; Atmospheric chemistry -- Periodicals; 551.511
• DOI: 10.1016/j.chemosphere.2018.03.179
• Languages: English
• ISSNs: 0045-6535

Abstract

Abstract: 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. Graphical abstract: Highlights: The theories and methods of molecular docking are summarized in details. The applications of molecular docking in the biodegradable mechanism of main organic pollutants are summarized. The future of molecular docking and molecular simulation in environmental remediation is discussed.