Mechanism-based QSAR Models for the Toxicity of Quorum Sensing Inhibitors to Gram-negative and Gram-positive Bacteria

被引：5

作者：

Wang, Dali ^{[1
]}

Lin, Zhifen ^{[1
,2
]}

Huo, Zhengyang ^{[1
]}

Wang, Ting ^{[1
]}

Yao, Zhifeng ^{[1
]}

Cong, Yongping ^{[1
]}

机构：

[1] Tongji Univ, Coll Environm Sci & Engn, State Key Lab Pollut Control & Resource Reuse, Shanghai 200092, Peoples R China

[2] Collaborat Innovat Ctr Reg Environm Qual, Beijing, Peoples R China

来源：

BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY | 2016年 / 97卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Quorum sensing inhibitors; Bacteria; Toxicity; QSAR; Environmental risk assessment; BIOFILM FORMATION; ESCHERICHIA-COLI; ANTIBIOTICS;

D O I：

10.1007/s00128-016-1801-z

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

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.

引用

页码：145 / 150

页数：6

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