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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2013,Vol.29>> Issue(10)>> 2276-2285     doi: 10.3866/PKU.WHXB201307161         中文摘要
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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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.



Keywords: Persistent organic pollutant   Reverse virtual screening   Protein target   Biosensor  
Received: 2013-04-10 Accepted: 2013-07-15 Publication Date (Web): 2013-07-16
Corresponding Authors: WANG Cun-Xin Email: cxwangbjut@gmail.com

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.

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

(1) Jones, K. C.; de Voogt, P. Environ. Pollut. 1999, 100, 209. doi: 10.1016/S0269-7491(99)00098-6
(2) Yu, G.; Niu, J. F.; Huang, J. Persistent Organic Pollutants——a New Golbal Environmental Problem; Science Press: Beijing,2005; pp 1-164. [余刚, 牛军峰, 黄俊.持久性有机污染物——新的全球性环境问题. 北京: 科学出版社, 2005: 1-164.]
(3) Lohmann, R.; Breivik, K.; Dachs, J.; Muir, D. Environ. Pollut.2007, 150, 150. doi: 10.1016/j.envpol.2007.06.051
(4) Mandal, P. K. J. Comp. Physiol. B 2005, 175, 221. doi: 10.1007/s00360-005-0483-3
(5) Xu, X. J.; Cannistraro, S.; Bizzarri, A. R.; Zeng, Y.; Chen, W.Z.; Wang, C. H. Chem. Res. Chin. Univ. 2013, 29, 299. doi: 10.1007/s40242-013-2384-4
(6) Lintelmann, J.; Katayama, A.; Kurihara, N.; Shore, L.; Wenzel,A. Pure Appl. Chem. 2003, 75, 631. doi: 10.1351/pac200375050631
(7) Vandenberg, L. N.; Colborn, T.; Hayes, T. B.; Heindel, J. J.;Jacobs, D. R.; Lee, D. H.; Shioda, T.; Soto, A. M.; vomSaal, F.S.; Welshons, W. V.; Zoeller, R. T.; Myers, J. P. Endocr. Rev.2012, 33, 378. doi: 10.1210/er.2011-1050
(8) Luccio-Camelo, D. C.; Prins, G. S. J. Steroid Biochem. 2011,127, 74. doi: 10.1016/j.jsbmb.2011.04.004
(9) Chambers, J. P.; Arulanandam, B. P.; Matta, L. L.; Weis, A.;Valdes, J. J. Curr. Issues Mol. Biol. 2008, 10, 1.
(10) Rodriguez-Mozaz, S.; de Alda, M. J. L.; Barcelo, D. Anal. Bioanal. Chem. 2006, 386, 1025. doi: 10.1007/s00216-006-0574-3
(11) Rodriguez-Mozaz, S.; Marco, M. P.; Lopez de Alda, M. J.;Barcelo, D. Anal. Bioanal. Chem. 2004, 378, 588. doi: 10.1007/s00216-003-2385-0
(12) Rognan, D. Mol. Inform. 2010, 29, 176. doi: 10.1002/minf.v29:3
(13) Li, H.; Gao, Z.; Kang, L.; Zhang, H.; Yang, K.; Yu, K.; Luo, X.;Zhu, W.; Chen, K.; Shen, J.; Wang, X.; Jiang, H. Nucleic Acids Res. 2006, 34,W219.
(14) Li, X. D.; Xu, X. J.; Hu, J. Acta Phys. -Chim. Sin. 2008, 24, 307.[李旭东,徐筱杰,胡娟.物理化学学报, 2008, 24, 307.]doi: 10.3866/PKU.WHXB20080221
(15) Yang, L.; Luo, H.; Chen, J.; Xing, Q.; He, L. Nucleic Acids Res.2009, 37,W406.
(16) Zhang, X. Y.; Liu, B.; He, H. Q.; Yang, D.; Wang, C. X. Acta Phys. -Chim. Sin., 2009, 25, 817. [张小轶,刘斌,何红秋,杨东,王存新. 物理化学学报, 2009, 25, 817.] doi: 10.3866/PKU.WHXB20090505
(17) Kinnings, S. L.; Jackson, R. M. J. Chem. Inf. Model. 2011, 51,624. doi: 10.1021/ci1003174
(18) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al . Gaussian 03,Revision B.05; Gaussian Inc.: Wallingford, CT, 2004.
(19) Kellenberger, E.; Muller, P.; Schalon, C.; Bret, G.; Foata, N.;Rognan, D. J. Chem. Inf. Model. 2006, 46, 717. doi: 10.1021/ci050372x
(20) Meslamani, J.; Rognan, D.; Kellenberger, E. Bioinformatics2011, 27, 1324. doi: 10.1093/bioinformatics/btr120
(21) Gao, Z.; Li, H.; Zhang, H.; Liu, X.; Kang, L.; Luo, X.; Zhu, W.;Chen, K.; Wang, X.; Jiang, H. BMC Bioinformatics 2008, 9,104. doi: 10.1186/1471-2105-9-104
(22) Morris, G. M.; Huey, R.; Lindstrom, W.; Sanner, M. F.; Belew,R. K.; Goodsell, D. S.; Olson, A. J. J. Comput. Chem. 2009, 30,2785. doi: 10.1002/jcc.v30:16
(23) Gasteiger, J.; Marsili, M. Tetrahedron 1980, 36, 3219. doi: 10.1016/0040-4020(80)80168-2
(24) Huey, R.; Morris, G. M.; Olson, A. J.; Goodsell, D. S.J. Comput. Chem. 2007, 28, 1145.
(25) Hauser, R.; Singh, N. P.; Chen, Z.; Pothier, L.; Altshul, L. Hum. Reprod. 2003, 18, 2525. doi: 10.1093/humrep/deg508
(26) Richthoff, J.; Rylander, L.; Jonsson, B. A.; Akesson, H.;Hagmar, L.; Nilsson-Ehle, P.; Stridsberg, M.; Giwercman, A.Environ. Health Perspect. 2003, 111, 409. doi: 10.1289/ehp.111-a409
(27) Rignell-Hydbom, A.; Rylander, L.; Giwercman, A.; Jonsson, B.A. G.; Nilsson-Ehle, P.; Hagmar, L. Hum. Reprod. 2004, 19,2066. doi: 10.1093/humrep/deh362
(28) Gao, W.; Bohl, C. E.; Dalton, J. T. Chem. Rev. 2005, 105,3352. doi: 10.1021/cr020456u
(29) Hauser, R.; Chen, Z. Y.; Pothier, L.; Ryan, L.; Altshul, L.Environ. Health Persp. 2003, 111, 1505. doi: 10.1289/ehp.6175
(30) Spano, M.; Toft, G.; Hagmar, L.; Eleuteri, P.; Rescia, M.;Rignell-Hydbom, A.; Tyrkiel, E.; Zvyezday, V.; Bonde, J. P.Inuendo. Hum. Reprod. 2005, 20, 3488. doi: 10.1093/humrep/dei297
(31) Bjork, C.; Nenonen, H.; Giwercman, A.; Bergman, A.; Rylander,L.; Giwercman, Y. L. Reprod. Toxicol. 2011, 32, 293. doi: 10.1016/j.reprotox.2011.06.075
(32) Hardell, L.; van Bavel, B.; Lindstrom, G.; Carlberg, M.;Dreifaldt, A. C.;Wijkstrom, H.; Starkhammar, H.; Eriksson, M.;Hallquist, A.; Kolmert, T. Environ. Health Persp. 2003, 111, 930.
(33) Tiido, T.; Rignell-Hydbom, A.; Jonsson, B. A. G.; Giwercman,Y. L.; Pedersen, H. S.; Wojtyniak, B.; Ludwicki, J. K.; Lesovoy,V.; Zvyezday, V.; Spano, M.; Manicardi, G. C.; Bizzaro, D.;Bonefeld-Jorgensen, E. C.; Toft, G.; Bonde, J. P.; Rylander, L.;Hagmar, L.; Giwercman, A.; Grp, I. Environ. Health Persp.2006, 114, 718.
(34) Wallace, A. C.; Laskowski, R. A.; Thornton, J. M. Protein Eng.1995, 8, 127. doi: 10.1093/protein/8.2.127
(35) Li, E.; Norris, A. W. Annu. Rev. Nutr. 1996, 16, 205. doi: 10.1146/annurev.nu.16.070196.001225
(36) Weinshilboum, R. M.; Otterness, D. M.; Szumlanski, C. L.Annu. Rev. Pharmacol. Toxicol. 1999, 39, 19. doi: 10.1146/annurev.pharmtox.39.1.19
(37) Binda, C.; Newton-Vinson, P.; Hubalek, F.; Edmondson, D. E.;Mattevi, A. Nat. Struct. Biol. 2002, 9, 22. doi: 10.1038/nsb732
(38) Kitamura, S.; Shimizu, Y.; Shiraga, Y.; Yoshida, M.; Sugihara,K.; Ohta, S. Drug Metab. Dispos. 2002, 30, 113. doi: 10.1124/dmd.30.2.113
(39) Karmaus, W.; Kuehr, J.; Kruse, H. Arch. Environ. Health 2001,56, 485. doi: 10.1080/00039890109602896
(40) Karmaus, W.; Davis, S.; Chen, Q.; Kuehr, J.; Kruse, H. Paediatr. Perinat. Epidemiol. 2003, 17, 212. doi: 10.1046/j.1365-3016.2003.00488.x

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