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In silico degradation of fluoroquinolones by a microalgae-based constructed wetland system.
Wu, Fuxing; Du, Meijin; Ling, Jianglong; Wang, Renjie; Hao, Ning; Wang, Zini; Li, Xixi.
Afiliación
  • Wu F; College of Plant Science, Jilin University, 5333 Xian Road, Changchun 130062, China.
  • Du M; College of Environmental Science and Engineering, North China Electric Power University, Beijing 102206, China.
  • Ling J; State Key Laboratory of Environmental Criteria and Risk Assessment, National Engineering Laboratory for Lake Pollution Control and Ecological Restoration, State Environmental Protection Key Laboratory for Lake Pollution Control, State Environmental Protection Key Laboratory of Ecological Effect and
  • Wang R; College of Plant Science, Jilin University, 5333 Xian Road, Changchun 130062, China.
  • Hao N; College of New Energy and Environment, Jilin University, Changchun 130012, China.
  • Wang Z; College of Plant Science, Jilin University, 5333 Xian Road, Changchun 130062, China.
  • Li X; State Key Laboratory of Environmental Criteria and Risk Assessment, National Engineering Laboratory for Lake Pollution Control and Ecological Restoration, State Environmental Protection Key Laboratory for Lake Pollution Control, State Environmental Protection Key Laboratory of Ecological Effect and
J Hazard Mater ; 476: 134946, 2024 Sep 05.
Article en En | MEDLINE | ID: mdl-38941832
ABSTRACT
Fluoroquinolone antibiotics (FQs) have been used worldwide due to their extended antimicrobial spectrum. However, the overuse of FQs leads to frequent detection in the environment and cannot be efficiently removed. Microalgae-based constructed wetland systems have been proven to be a relatively proper method to treat FQs, mainly by microalgae, plants, microorganisms, and sediments. To improve the removal efficiency of microalgae-constructed wetland, a systematic molecular design, screening, functional, and risk evaluation method was developed using three-dimensional quantitative structure-activity relationship models, molecular dynamics simulation, molecular docking, and TOPKAT approaches. Five designed ciprofloxacin alternatives with improved bactericidal effects and lower human health risks were found to be more easily degraded by microalgae (16.11-167.88 %), plants (6.72-58.86 %), microorganisms (9.10-15.02 %), and sediments (435.83 %-1763.51 %) compared with ciprofloxacin. According to the mechanism analysis, the removal effect of the FQs can be affected via changes in the number, bond energy, and molecular descriptors of favorable and unfavorable amino acids. To the best of our knowledge, this is the first comprehensive study of improving the microalgae, plants, microorganisms, and sediment removal efficiency of FQs in constructed wetlands, which provides theoretical support for the treatment of FQ pollution.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Contaminantes Químicos del Agua / Relación Estructura-Actividad Cuantitativa / Fluoroquinolonas / Humedales / Microalgas / Antibacterianos Idioma: En Revista: J Hazard Mater Asunto de la revista: SAUDE AMBIENTAL Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Países Bajos
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Contaminantes Químicos del Agua / Relación Estructura-Actividad Cuantitativa / Fluoroquinolonas / Humedales / Microalgas / Antibacterianos Idioma: En Revista: J Hazard Mater Asunto de la revista: SAUDE AMBIENTAL Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Países Bajos