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Acta Phys. Chim. Sin.  2013, Vol. 29 Issue (10): 2276-2285    DOI: 10.3866/PKU.WHXB201307161
BIOPHYSICAL CHEMISTRY     
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 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
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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 wordsPersistent organic pollutant      Reverse virtual screening      Protein target      Biosensor     
Received: 10 April 2013      Published: 16 July 2013
MSC2000:  O641  
Fund:  

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.

Corresponding Authors: WANG Cun-Xin     E-mail: cxwangbjut@gmail.com
Cite this article:

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. Acta Phys. Chim. Sin., 2013, 29(10): 2276-2285.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB201307161     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2013/V29/I10/2276

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