IDEAS home Printed from https://ideas.repec.org/a/gam/jijerp/v17y2020i9p3239-d354550.html
   My bibliography  Save this article

Integration of Fuzzy Matter-Element Method and 3D-QSAR Model for Generation of Environmentally Friendly Quinolone Derivatives

Author

Listed:
  • Xixi Li

    (Northern Region Persistent Organic Pollution Control (NRPOP) Laboratory, Civil Engineering, Faculty of Engineering and Applied Science, Memorial University, St. John’s, NL A1B 3X5, Canada)

  • Baiyu Zhang

    (Northern Region Persistent Organic Pollution Control (NRPOP) Laboratory, Civil Engineering, Faculty of Engineering and Applied Science, Memorial University, St. John’s, NL A1B 3X5, Canada)

  • Wendy Huang

    (Northern Region Persistent Organic Pollution Control (NRPOP) Laboratory, Civil Engineering, Faculty of Engineering and Applied Science, Memorial University, St. John’s, NL A1B 3X5, Canada)

  • Cuirin Cantwell

    (Northern Region Persistent Organic Pollution Control (NRPOP) Laboratory, Civil Engineering, Faculty of Engineering and Applied Science, Memorial University, St. John’s, NL A1B 3X5, Canada)

  • Bing Chen

    (Northern Region Persistent Organic Pollution Control (NRPOP) Laboratory, Civil Engineering, Faculty of Engineering and Applied Science, Memorial University, St. John’s, NL A1B 3X5, Canada)

Abstract

The environmental pollution of quinolone antibiotics (QAs) has caused rising public concern due to their widespread usage. In this study, Gaussian 09 software was used to obtain the infrared spectral intensity (IRI) and ultraviolet spectral intensity (UVI) of 24 QAs based on the Density Functional Theory (DFT). Rather than using two single-factor inputs, a fuzzy matter-element method was selected to calculate the combined effects of infrared and ultraviolet spectra (CI). The Comparative Molecular Field Analysis (CoMFA) was then used to construct a three-dimensional quantitative structure–activity relationship (3D-QSAR) with QAs’ molecular structure as the independent variable and CI as the dependent variable. Using marbofloxacin and levofloxacin as target molecules, the molecular design of 87 QA derivatives was carried out. The developed models were further used to determine the stability, functionality (genetic toxicity), and the environmental effects (bioaccumulation, biodegradability) of these designed QA derivatives. Results indicated that all QA derivatives are stable in the environment with their IRI, UVI, and CI enhanced. Meanwhile, the genetic toxicity of the 87 QA derivatives increased by varying degrees (0.24%–29.01%), among which the bioaccumulation and biodegradability of 43 QA derivatives were within the acceptable range. Through integration of fuzzy matter-element method and 3D-QSAR, this study advanced the QAs research with the enhanced CI and helped to generate the proposed environmentally friendly quinolone derivatives so as to aid the management of this class of antibiotics.

Suggested Citation

  • Xixi Li & Baiyu Zhang & Wendy Huang & Cuirin Cantwell & Bing Chen, 2020. "Integration of Fuzzy Matter-Element Method and 3D-QSAR Model for Generation of Environmentally Friendly Quinolone Derivatives," IJERPH, MDPI, vol. 17(9), pages 1-25, May.
    • Handle: RePEc:gam:jijerp:v:17:y:2020:i:9:p:3239-:d:354550
    as

    Download full text from publisher

    File URL: https://www.mdpi.com/1660-4601/17/9/3239/pdf
    Download Restriction: no
    File URL: https://www.mdpi.com/1660-4601/17/9/3239/
    Download Restriction: no
    ---><---

    References listed on IDEAS

    as
    1. Xianxian Pan & Hong Liu & Jiajia Huan & Yu Sui & Haifeng Hong, 2020. "Allocation Model of Carbon Emission Permits for the Electric Power Industry with a Combination Subjective and Objective Weighting Approach," Energies, MDPI, vol. 13(3), pages 1-12, February.
    Full references (including those not matched with items on IDEAS)

    Citations

    Citations are extracted by the CitEc Project, subscribe to its RSS feed for this item.
    as


    Cited by:

    1. Łukasz Sikorski & Agnieszka Bęś & Kazimierz Warmiński, 2023. "The Effect of Quinolones on Common Duckweed Lemna minor L., a Hydrophyte Bioindicator of Environmental Pollution," IJERPH, MDPI, vol. 20(6), pages 1-17, March.
    2. Peixuan Sun & Wenjin Zhao, 2021. "Strategies to Control Human Health Risks Arising from Antibiotics in the Environment: Molecular Modification of QNs for Enhanced Plant–Microbial Synergistic Degradation," IJERPH, MDPI, vol. 18(20), pages 1-26, October.

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Radosław Wolniak & Sebastian Saniuk & Sandra Grabowska & Bożena Gajdzik, 2020. "Identification of Energy Efficiency Trends in the Context of the Development of Industry 4.0 Using the Polish Steel Sector as an Example," Energies, MDPI, vol. 13(11), pages 1-16, June.
    2. Yudong Tan & Guosheng Xie & Yunhao Xiao & Yi Luo & Xintao Xie & Ming Wen, 2022. "Comprehensive Benefit Evaluation of Hybrid Pumped-Storage Power Stations Based on Improved Rank Correlation-Entropy Weight Method," Energies, MDPI, vol. 15(22), pages 1-17, November.
    3. Gao, Hongjun & Cai, Wenhui & He, Shuaijia & Liu, Chang & Liu, Junyong, 2023. "Stackelberg game based energy sharing for zero-carbon community considering reward and punishment of carbon emission," Energy, Elsevier, vol. 277(C).

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:gam:jijerp:v:17:y:2020:i:9:p:3239-:d:354550. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: MDPI Indexing Manager (email available below). General contact details of provider: https://www.mdpi.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.