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张跃恒1,王大力2,高丹2,孙昊宇2,印春生1,*,林志芬2. 基于QSAR模型的磺胺与群体感应抑制剂对枯草芽孢杆菌联合慢性毒性规律初探[J]. 生态毒理学报, 2017, 12(3): 282-289
基于QSAR模型的磺胺与群体感应抑制剂对枯草芽孢杆菌联合慢性毒性规律初探
A Preliminary Investigation on the Chronic Single and Mixture Toxicity of Sulfonamides and Quorum Sensing Inhibitors to Bacillus subtilis Based on QSAR
投稿时间:2017-01-12  修订日期:2017-03-02
DOI:10.7524/AJE.1673-5897.20170112002
中文关键词:  枯草芽孢杆菌  磺胺  群体感应抑制剂  慢性联合毒性  定量结构-活性相关
英文关键词:Bacillus subtilis  sulfonamides  QSI  chronic mixture toxicity  QSAR
基金项目:同济大学污染控制与资源化研究国家重点实验室自主研究项目(PCRRk16007);国家自然科学基金(21377096,21577105);同济大学英才(攀登)计划(0400219287);中央高校基本科研业务费专项资金( 0400219181) 资助
作者单位
张跃恒1,王大力2,高丹2,孙昊宇2,印春生1,*,林志芬2 1. 上海海洋大学海洋科学学院上海 201306 2. 污染控制与资源化研究国家重点实验室同济大学环境科学与工程学院上海 200092 
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中文摘要:
      群体感应抑制剂是抗生素最有可能的替代品,两者在环境中的共存会对生物造成联合毒性影响。以革兰氏阳性菌枯草芽孢杆菌(Bacillus subtilisB. subtilis)为模式生物,3种群体感应抑制剂(呋喃酮、吡咯酮和吡咯)和磺胺类药物为研究对象,测定了20 h单一和联合毒性。结果显示,3种群体感应抑制剂和磺胺的联合毒性分别表现为相加和拮抗。同时根据不同的联合毒性效应,以药物和蛋白分子的对接结合能(Ebinding)作为结构参数分别构建了联合毒性的QSAR模型,并分析了不同毒性效应下混合物中各组分的相互作用关系。结果表明,无论是相加还是拮抗,在二元混合体系中磺胺与其靶蛋白DHPS的有效结合浓度总是高于群体感应抑制剂与LuxS的有效结合浓度;但当产生拮抗作用时,磺胺与DHPS的有效结合浓度相对较低,推测可能是群体感应抑制剂的存在使得磺胺由分子态变为离子态,从而使其难以穿过细胞壁与DHPS结合导致的。本研究为建立和分析联合毒性的QSAR模型提供了一定的理论基础。
  
AuthorAffiliation
Zhang Yueheng1, Wang Dali2, Gao Dan2, Sun Haoyu2, Yin Chunsheng1,*, Lin Zhifen21. College of Marine Science, Shanghai Ocean University, Shanghai 201306, China 2. State Key Laboratory of Pollution Control and Resource Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai 200092, China
英文摘要:
      Quorum sensing inhibitors (QSIs) are a promising alternative to the antibiotics, and the coexistence of antibiotics and QSIs could lead to joint toxic effect on ecosystem. Individual and combined toxicity of sulfonamides and QSIs to Bacillus subtilis (B. subtilis) were determined in this study, which showed that the joint toxic action of sulfonamides and QSIs was addition or antagonism. Based on different joint toxic action, QSAR models were developed using the interaction energies (Ebinding) between drugs and related proteins, and the relationships of components in mixtures were discussed, respectively. It was found that effective binding concentration of sulfonamides with its target protein (DHPS) was higher than that of QSIs with LuxS in spite of different joint toxic actions. However, in the case of synergistic effect, effective binding concentration of sulfonamides with DHPS was relatively lower since sulfonamides changed from molecular state to ionic state with the impact of some QSIs, leading to impossible entering into the cell. This study can provide theoretical basis for the establishment and analysis of QSAR models of joint toxicity.
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