在这项研究中,五种多环芳烃(苯并[b]荧蒽(BbF),菲(Phe),荧蒽(流感),芴(Fl),苯并[A]芘(Bap),和五个FQ(氧氟沙星(OFL),恩诺沙星(ENR),环丙沙星(CIP),诺氟沙星(NOR),选择洛美沙星(LOM)作为配体;选择过氧化物酶(1NML)作为受体降解蛋白。在植物微生物降解中,具有显著抑制作用的因素是NOR,巴普,CIP,ENR,OFL,流感,LOM,Phe,Fl,和BbF通过分数阶乘设计实验和分子对接辅助分子动力学方法。利用田口实验和分子动力学模拟方法,在Bap-CIP和BbF-NOR复合污染情景下,设计并筛选了主要的外场措施,以有效促进PAHs-FQs的降解,分别。然后通过预测过氧化物酶的虚拟关键氨基酸,使用DS软件设计并筛选具有增强底物亲和力的过氧化物酶突变设计方案。新型可生物降解的酶2YCD-1,2YCD-4,2YCD-5,2YCD-7和2YCD-9具有更好的结构,并对PAHs和FQs表现出优异的降解性。本研究探索了复合污染物在多种PAHs和FQs共存体系中的降解规律,为控制和处理不同PAHs和FQs的综合污染效应提供最佳的外部场措施。总的来说,该研究对于促进PAHs-FQs污染的植物-微生物联合修复和减少农田系统中PAHs和FQs的联合污染具有重要的现实意义。
In this study, five PAHs (benzo [b] fluoranthene (BbF), phenanthrene (Phe), fluoranthene (Flu), fluorene (Fl), benzo [A] pyrene (Bap)), and five FQs (ofloxacin (OFL), enrofloxacin (ENR), ciprofloxacin (CIP), norfloxacin (NOR), lomefloxacin (LOM)) were selected as ligands; peroxidase (1NML) was selected as receptor degrading protein. In the plant-microbial degradation, the factors with significant inhibitory effects are NOR, Bap, CIP, ENR, OFL, Flu, LOM, Phe, Fl, and BbF by the fractional factorial design experiment and molecular docking-assisted molecular dynamics methods. Using Taguchi experiment and molecular dynamics simulation methods, the main external field measures were designed and screened to effectively promote the degradation of PAHs-FQs under the combined pollution scenarios of Bap-CIP and BbF-NOR, respectively. The peroxidase mutation design plans with enhanced substrate affinity were then designed and screened using the DS software by predicting the virtual key amino acid of peroxidase. The novel biodegradable enzymes 2YCD-1, 2YCD-4, 2YCD-5, 2YCD-7, and 2YCD-9 had better structures and showed excellent degradability for PAHs and FQs. This study explored the degradation rules of the composite pollutants in the coexistence systems of multiple PAHs and FQs, providing the best external field measures for the control and treatment of the combined pollution effects of different PAHs and FQs. Overall, the current study has important practical significance for promoting the plant-microbial joint remediation of PAHs-FQs pollution and for reducing the combined pollution of PAHs and FQs in farmland systems.