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      Enhanced plant-microbe remediation of PCBs in soil using enzyme modification technique combined with molecular docking and molecular dynamics.

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          Abstract

          The study on the enhanced mechanisms of the enzymes involved in plant absorption, plant degradation, and microbial mineralization in the remediation of soils contaminated with polychlorinated biphenyls (PCBs) is of great significance for the application of plant-microbe combined remediation technique in PCB-contaminated soils. The present study first used a combination of molecular docking and molecular dynamics methods to calculate the effects of the plant absorption enzyme, plant degradation enzyme, and microbial mineralization enzyme on the PCBs in the soil environment. A multifunctional plant degradation enzyme was constructed with three functional roles of absorption, degradation, and mineralization using amino acid sequence recombination and site-directed mutagenesis to modify the template of plant degradation enzyme. Finally, using the Taguchi experimental design-assisted molecular dynamics simulation method, the suitable external environmental conditions of plant-microbe combined remediation of the PCB-contaminated soil were determined. In total, six multifunctional plant degradation enzymes were designed, which exhibited a significantly improved efficiency of PCB degradation. In comparison to the complex of plant absorption enzyme, plant degradation enzyme, and microorganism mineralization enzyme (6QIM-3GZX-1B85), the six multifunctional plant degradation enzymes exhibited significantly higher efficiency (2.10-2.38 times) in degrading the PCBs, with a maximum of 2.69 times under suitable external environmental conditions.

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          Author and article information

          Journal
          Biochem J
          The Biochemical journal
          Portland Press Ltd.
          1470-8728
          0264-6021
          May 28 2021
          : 478
          : 10
          Affiliations
          [1 ] The Moe Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing 102206, China.
          Article
          228460
          10.1042/BCJ20210104
          33900386
          22ffae89-99f8-4ca1-8263-dced8d069f23
          History

          polychlorinated biphenyls,molecular dynamics,site-directed mutagenesis,soil,plant-microbe combined remediation,amino acid sequence recombination

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