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Combined toxicity characteristics and regulation of residual quinolone antibiotics in water environment

机译：综合毒性特征及残留喹诺酮抗生素在水环境中的调节

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摘要

In this study, the mixture toxicity index method was used to evaluate the combined toxicity of residual Quinolones (QNs) on algae in twelve groups of water environment reported in the literature. The selected three sets of data (II, XI, and XII) combined with full factorial design method were used to analyze the significance of the combined toxicity. Subsequently, molecular docking was used to reveal the significant mechanism of the primary effect of the combined toxicity. Finally, based on the sensitivity analysis method, the acid-base conditions affecting the combined toxicity were screened, and molecular dynamics simulation was used to control the combined toxicity in the water environment. The results of the mixture toxicity index method showed that the combined toxicity in all the twelve groups of water environments was synergistic. The full factorial design method revealed that ciprofloxacin, norfloxacin, enrofloxacin, lomefloxacin, and their binary combinations from the combined toxicity system of QNs, were the significant factors that caused the synergistic toxicity of QNS on algae. Molecular docking confirmed that the total number of amino acids, the number of significant amino acids, and hydrogen bonds of QNs toxic targets were significantly related to the synergistic effect of the combined toxicity. In addition, the molecular dynamics simulation showed that the binding energy of residual QNs and toxic targets changes with the acid-base conditions of the water environment. Thus, the combined toxicity can be slowed down or reduced by adequately adjusting the acid-base condition of the water. (C) 2020 Elsevier Ltd. All rights reserved.
机译：在该研究中，混合物毒性指数法用于评价文献报告的十二组水环境中残留喹诺酮（QNS）对藻类的综合毒性。所选择的三组数据（II，XI和XII）与完整因子设计方法相结合，用于分析组合毒性的重要性。随后，使用分子对接来揭示组合毒性的主要效果的显着机制。最后，基于敏感性分析方法，筛选影响组合毒性的酸碱条件，使用分子动力学模拟来控制水环境中的组合毒性。混合物毒性指数方法的结果表明，所有十二组水环境中的组合毒性是协同的。完整的阶乘设计方法揭示了环丙沙星，诺氟沙星，瑞氧氟沙星，洛氟氟丙辛，以及来自QNS组合毒性体系的毒性系统，是导致QNS对藻类的协同毒性的重要因素。分子对接证实，氨基酸的总数，显着氨基酸的数量和QNS有毒靶标的氢键与组合毒性的协同效应显着相关。此外，分子动力学模拟表明残留QNS和毒性靶的结合能量随水环境的酸碱条件而变化。因此，通过充分调节水的酸碱条件，可以减慢或减慢组合的毒性。 （c）2020 elestvier有限公司保留所有权利。

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  • 来源
    《Chemosphere》 |2021年第2期|128301.1-128301.8|共8页
  • 作者

    Ren Zhixing; Xu Haihong; Wang Yingwei; Li Yufei; Han Song; Ren Jinbo;

  • 作者单位

    Northeast Forestry Univ Coll Forestry 26 Hexing Rd Harbin 150040 Peoples R China;

    Minist Ecol & Environm Appraisal Ctr Environm & Engn 28 Beiyuan Rd Beijing 100012 Peoples R China;

    Northeast Forestry Univ Coll Forestry 26 Hexing Rd Harbin 150040 Peoples R China;

    Northeast Forestry Univ Coll Forestry 26 Hexing Rd Harbin 150040 Peoples R China;

    Northeast Forestry Univ Coll Forestry 26 Hexing Rd Harbin 150040 Peoples R China;

    China Kunlun Contracting Engn Corp Jilin Branch 888 Binjiangxi Rd Jilin 132013 Jilin Peoples R China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《化学文摘》(CA);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Quinolones; Combined toxicity; Full factorial design; Significance analysis; Molecular docking; Molecular dynamics;

    机译：喹诺酮类;组合毒性;完整的因子设计;意义分析;分子对接;分子动力学;

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