期刊
ENVIRONMENTAL POLLUTION
卷 262, 期 -, 页码 -出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.envpol.2020.114275
关键词
Fluoroquinolones; Photodegradation; QSAR; Combined toxicity; Resistance mutation
资金
- National Natural Science Foundation of China [21806055]
- Guangdong Provincial Department of Science and Technology [2015TX01Z168]
- Guangdong Provincial Key Laboratory of Soil and Groundwater Pollution Control [2017B030301012]
Antibiotics in the environment usually co-exist with their transformation products with retained toxicity, raising concerns about environmental risks of their combined exposure. Herein, we reported a novel predictive approach for evaluating the individual and combined toxicity for photodegradation products of fluoroquinolone antibiotics (FQs). Quantitative structure-activity relationship (QSAR) models with promising predictive performance were constructed and validated using experimental data obtained with 13 FQs and 78 mixtures towards E. coli. A structural descriptor reflecting the interaction among FQ molecules and the target protein was employed in the QSAR models, which was obtained through molecular docking and thus provided a rational mechanistic explanation for these models. The predicted results indicated that the degradation products displayed varying degrees of changes compared to the parent FQs, while the combined toxicity of FQs and their degradation products was mostly additive. Furthermore, following UV irradiation the degradation products displayed elevated capacity of inducing resistance mutations in E. coli, though their overall toxicity was reduced. This result highlights the implications of antibiotic degradation products on resistance development in bacteria and stresses the importance of considering such impacts during environmental risk assessments of antibiotics. (C) 2020 Elsevier Ltd. All rights reserved.
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