Study of the Binding Mode of Quaternary Ammonium Cationic Surfactant to Firefly Luciferase and the Prediction of Binary Mixture Toxicity

作     者：莫凌云 马文 孔松 覃礼堂 梁延鹏 代俊锋 刘树深 MO Ling-Yun;MA Wen;KONG Song;QIN Li-Tang;LIANG Yan-Peng;DAI Jun-Feng;LIU Shu-Shen

作者机构：College of Environmental Science and EngineeringGuilin University of TechnologyGuilin 541004China Guangxi Key Laboratory of Environmental Pollution Control Theory and TechnologyGuilin University of TechnologyGuilinGuangxi 541004China Guangxi Key Laboratory of Environmental Pollution Control Theory and Technology for Science and Education Combined with Science and Technology Innovation BaseGuilin University of TechnologyGuilin 541004China Key Laboratory of Yangtze River Water EnvironmentMinistry of EducationCollege of Environmental Science and EngineeringTongji UniversityShanghai 200092China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2020年第39卷第6期

页      面：1167-1177页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：Financially supported from the National Natural Science Foundation of China (21667013 and 21866010) Natural Science Foundation of Guangxi Province (2018GXNSFAA281156) Guilin Scientific Research and Technology Development Program (20180107-5) Special Funding for Guangxi’BaGui Scholar’Construction Projects Guangxi Key Laboratory of Environmental Pollution Control Theory and Technology for Science and Education Combined with Science and Technology Innovation Base 

主　　题：molecular docking firefly luciferase binding mode CA IA 

摘      要：The wide use of quaternary ammonium cationic surfactants(QACs)results in their release into the *** surfactants have significant ***,existing toxicity data on QACs are still lacking,especially regarding the joint toxic effects of their *** computer simulation technology,molecular docking technology is commonly used for studying the mode of action of receptors docking with *** research of QACs mixture interaction is relatively rare,and the binding mode of QACs is *** this study,molecular docking technology was applied to explore the QAC binding mode,and the concentration addition(CA)and independent action(IA)models were applied for predicting the mixture *** luciferase(FLuc)was used as a macromolecular receptor,and five typical QACs:benzalkonium bromide(BLB),tetraethylammonium bromide(TLB),N,N,N-trimethyl-1-tetradecyl ammonium bromide(CTE),tetrabutylammonium chloride(TAC),and dodecyltrimethylammonium chloride(DTC)were used as small molecule *** docking technology was used to investigate the binding mode of macromolecules and small *** luminescence inhibitory effects of individual compounds and binary mixture on FLuc were determined by microplate toxicity assay of *** prediction of mixture toxicity was performed by CA and *** results showed that the relative toxicity follows:TLBTACDTCBLB*** and TAC showed the BS-Ⅱbinding mode,and BLB,CTE and DTC showed the BS-Ⅲbinding *** toxicity of compounds with binding mode BS-Ⅱwas less than that of those with BS-Ⅲbinding *** all mixtures with the same binding mode could be predicted by CA model,and the IA model did not effectively predict the toxicity of mixtures with compound with different binding *** mixture toxicities of QACs with the same binding mode mostly presented additive and synergistic effects,while the mixture toxic effects of QACs with different binding modes presented additive or antagonist