物理化学学报 >> 2013, Vol. 29 >> Issue (10): 2276-2285.doi: 10.3866/PKU.WHXB201307161

生物物理化学 上一篇    下一篇

持久性有机污染物4,4’-DDE和CB-153的反向虚拟筛选

许先进1, 苏计国2, 刘斌1, 李春华1, 谭建军1, 张小轶1, 陈慰祖1, 王存新1   

  1. 1 北京工业大学生命科学与生物工程学院, 北京 100124;
    2 燕山大学理学院, 河北 秦皇岛 066004
  • 收稿日期:2013-04-10 修回日期:2013-07-15 发布日期:2013-09-26
  • 通讯作者: 王存新 E-mail:cxwangbjut@gmail.com
  • 基金资助:

    国际科技合作项目(2010DFA31710);国家自然科学基金(31100523, 31171267, 21173014, 11204267)及北京工业大学博士生创新基金资助项目

Reverse Virtual Screening on Persistent Organic Pollutants 4,4’-DDE and CB-153

XU Xian-Jin1, SU Ji-Guo2, LIU Bin1, LI Chun-Hua1, TAN Jian-Jun1, ZHANG Xiao-Yi1, CHEN Wei-Zu1, WANG Cun-Xin1   

  1. 1 College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, P. R. China;
    2 College of Science, Yanshan University, Qinhuangdao 066004, Hebei Province, P. R. China
  • Received:2013-04-10 Revised:2013-07-15 Published:2013-09-26
  • Contact: WANG Cun-Xin E-mail:cxwangbjut@gmail.com
  • Supported by:

    The project was supported by the International Science and Technology Cooperation Program of China (2010DFA31710), National Natural Science Foundation of China (31100523, 31171267, 21173014, 11204267), and Doctoral Fund of Innovation from Beijing University of Technology, China.

摘要:

持久性有机污染物(POPs)会导致人类和动植物各种疾病的发生, 已经成为一种新的全球性环境问题.研究发现, POPs分子能够特异性地结合到生物体内一些蛋白质受体上, 发挥其致病机制. 本文运用基于分子对接的反向虚拟筛选方法,从蛋白质结构数据库中筛选出配体分子可能的受体蛋白质, 研究了持久性有机污染物4,4'-DDE和CB-153潜在的受体蛋白质. 结合实验信息, 讨论分析了排在前5%的蛋白质受体. 值得注意的是,已知的一些蛋白质受体都排在了虚拟筛选结果的前列. 该研究不仅有助于进一步了解这些有毒污染物分子的致病机制, 还将为设计针对该类污染物分子的生物传感器提供有用的信息.

关键词: 持久性有机污染物, 反向虚拟筛选, 蛋白质靶点, 生物传感器

Abstract:

Persistent organic pollutants (POPs) cause various diseases in both human and wildlife and have become a new global environmental problem. The toxic effects of POPs can be induced through their binding to specific proteins in the body. In the present work, a reverse virtual screening method based on molecular docking was used to search for potential protein targets for two POPs, 4,4'-dichlorodiphenyldichloroethane (4, 4'-DDD) and 2,2',4,4',5,5'-hexachlorobiphenyl (CB-153), froma protein structure database. Targets ranked in the top 5%were chosen for analysis using experimental information. All known targets appeared in the top 5% of targets. This study not only increases understanding of the toxic mechanismof POPs, but may also aid the design of novel recognition elements in biosensors.

Key words: Persistent organic pollutant, Reverse virtual screening, Protein target, Biosensor

MSC2000: 

  • O641