Acta Phys. -Chim. Sin. ›› 2013, Vol. 29 ›› Issue (10): 2276-2285.doi: 10.3866/PKU.WHXB201307161

• BIOPHYSICAL CHEMISTRY • Previous Articles     Next Articles

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
  • 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.


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