持久性有机污染物4,4’-DDE和CB-153的反向虚拟筛选

doi:10.3866/PKU.WHXB201307161

Abstract

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

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

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

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