title: Mechanism-based QSAR Models for the Toxicity of Quorum Sensing Inhibitors to Gram-negative and Gram-positive Bacteria.
abstract: Quorum sensing inhibitors (QSIs) are a promising alternative to the antibiotics and unlikely to induce drug resistance. However, toxicity studies on the QSIs remain limited; therefore in this paper we investigated the acute (15 min) and chronic (24 h) toxicity of some potential QSIs on both gram-negative (V. fischeri) and gram-positive bacteria (B. subtilis). It was found that the toxicity of the QSIs differed with the toxicity test periods. QSAR models were developed for both the acute and chronic toxicity, using the interaction energies between QSIs and the relevant proteins, and the frontier orbital energies. Based on the QSAR models, it was suggested that QSIs primarily bind with the luciferase at 15 min, but LuxR at 24 h in V. fischeri; whereas in B. subtilis, the QSIs mainly bind with LuxS. Our study provided an insight into the toxicity mechanism for QSIs during different exposure periods.
authors.affiliation: State Key Laboratory of Pollution Control and Resource Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai, 200092, China.
authors.forename: Dali
authors.initials: D
authors.lastname: Wang
authors.affiliation: State Key Laboratory of Pollution Control and Resource Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai, 200092, China. lzhifen@tongji.edu.cn.|Collaborative Innovation Center for Regional Environmental Quality, Beijing, China. lzhifen@tongji.edu.cn.
authors.forename: Zhifen
authors.initials: Z
authors.lastname: Lin
authors.affiliation: State Key Laboratory of Pollution Control and Resource Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai, 200092, China.
authors.forename: Zhengyang
authors.initials: Z
authors.lastname: Huo
authors.affiliation: State Key Laboratory of Pollution Control and Resource Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai, 200092, China.
authors.forename: Ting
authors.initials: T
authors.lastname: Wang
authors.affiliation: State Key Laboratory of Pollution Control and Resource Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai, 200092, China.
authors.forename: Zhifeng
authors.initials: Z
authors.lastname: Yao
authors.affiliation: State Key Laboratory of Pollution Control and Resource Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai, 200092, China.
authors.forename: Yongping
authors.initials: Y
authors.lastname: Cong
mesh_terms: D048908:Aliivibrio fischeri / Q000187:drug effects*; D000900:Anti-Bacterial Agents / Q000494:pharmacology; D001412:Bacillus subtilis / Q000187:drug effects*; D005663:Furans / Q000633:toxicity; D007783:Lactones / Q000633:toxicity; D011760:Pyrrolidinones / Q000633:toxicity; D021281:Quantitative Structure-Activity Relationship; D053038:Quorum Sensing / Q000187:drug effects*; D023382:Toxicity Tests, Acute; D036401:Toxicity Tests, Chronic
chemical_list: D000900:Anti-Bacterial Agents; D005663:Furans; D007783:Lactones; D011760:Pyrrolidinones
keywords: Bacteria; Environmental risk assessment; QSAR; Quorum sensing inhibitors; Toxicity