Citation: XU Xian-Jin, SU Ji-Guo, LIU Bin, LI Chun-Hua, TAN Jian-Jun, ZHANG Xiao-Yi, CHEN Wei-Zu, WANG Cun-Xin. Reverse Virtual Screening on Persistent Organic Pollutants 4,4’-DDE and CB-153[J]. Acta Physico-Chimica Sinica, ;2013, 29(10): 2276-2285. doi: 10.3866/PKU.WHXB201307161 shu

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

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 Date: 10 April 2013
Available Online: 16 July 2013
Fund Project: 国际科技合作项目(2010DFA31710) (2010DFA31710)国家自然科学基金(31100523, 31171267, 21173014, 11204267) (31100523, 31171267, 21173014, 11204267)

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.
- Persistent organic pollutant,
- Reverse virtual screening,
- Protein target,
- Biosensor
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