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Environmentally Friendly Quinolones Design for a Two-Way Choice between Biotoxicity and Genotoxicity through Double-Activity 3D-QSAR Model Coupled with the Variation Weighting Method

Author

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  • Peixuan Sun

    (College of New Energy and Environment, Jilin University, Changchun 130012, China)

  • Yuanyuan Zhao

    (College of Environmental Science and Engineering, North China Electric Power University, Beijing 102206, China)

  • Luze Yang

    (College of New Energy and Environment, Jilin University, Changchun 130012, China)

  • Zhixing Ren

    (College of Forestry, Northeast Forestry University, Harbin 150040, China)

  • Wenjin Zhao

    (College of New Energy and Environment, Jilin University, Changchun 130012, China)

Abstract

Quinolone (QN) antibiotics are widely used, which lead to their accumulation in soil and toxic effects on ryegrass in pasture. In this study, we employed ryegrass as the research object and selected the total scores of 29 QN molecules docked with two resistant enzyme structures, superoxide dismutase (SOD, PDB ID: 1B06) and proline (Pro, PPEP-2, PDB ID: 6FPC), as dependent variables. The structural parameters of QNs were used as independent variables to construct a QN double-activity 3D-QSAR model for determining the biotoxicity on ryegrass by employing the variation weighting method. This model was constructed to determine modification sites and groups for designing QNs molecules. According to the 3D contour map of the model, by considering enrofloxacin (ENR) and sparfloxacin (SPA) as examples, 23 QN derivatives with low biotoxicity were designed, respectively. The functional properties and environmental friendliness of the QN derivatives were predicted through a two-way selection between biotoxicity and genotoxicity before and after modification; four environmentally friendly derivatives with low biotoxicity and high genotoxicity were screened out. Mixed toxicity index and molecular dynamics methods were used to verify the combined toxicity mechanism of QNs on ryegrass before and after modification. By simulating the combined pollution of ENR and its derivatives in different soils (farmland, garden, and woodland), the types of combined toxicity were determined as partial additive and synergistic. Binding energies were calculated using molecular dynamics. The designed QN derivatives with low biotoxicity, high genotoxicity, and environmental friendliness can highly reduce the combined toxicity on ryegrass and can be used as theoretic reserves to replace QN antibiotics.

Suggested Citation

  • Peixuan Sun & Yuanyuan Zhao & Luze Yang & Zhixing Ren & Wenjin Zhao, 2020. "Environmentally Friendly Quinolones Design for a Two-Way Choice between Biotoxicity and Genotoxicity through Double-Activity 3D-QSAR Model Coupled with the Variation Weighting Method," IJERPH, MDPI, vol. 17(24), pages 1-22, December.
    • Handle: RePEc:gam:jijerp:v:17:y:2020:i:24:p:9398-:d:462439
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    References listed on IDEAS

    as
    1. Zhixing Ren & Yingwei Wang & Haihong Xu & Yufei Li & Song Han, 2019. "Fuzzy Comprehensive Evaluation Assistant 3D-QSAR of Environmentally Friendly FQs to Reduce ADRs," IJERPH, MDPI, vol. 16(17), pages 1-20, August.
    2. Yilin Hou & Yuanyuan Zhao & Yu Li, 2020. "Environmentally Friendly Fluoroquinolone Derivatives with Lower Plasma Protein Binding Rate Designed Using 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation," IJERPH, MDPI, vol. 17(18), pages 1-18, September.
    3. Lu-ze Yang & Miao Liu, 2020. "A Double-Activity (Green Algae Toxicity and Bacterial Genotoxicity) 3D-QSAR Model Based on the Comprehensive Index Method and Its Application in Fluoroquinolones’ Modification," IJERPH, MDPI, vol. 17(3), pages 1-14, February.
    Full references (including those not matched with items on IDEAS)

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