中文
Announcement
More
Progress in Chemistry 2009, Vol. 21 Issue (0203): 335-339 Previous Articles   Next Articles

• Special issues •

QSAR Study of Endocrine Disrupting Chemicals

Ji Li; Gao Shixiang; Wang Xiaodong; Zhang Aiqian; Wang Liansheng**   

  1. (State Key Laboratory of Pollution Control and Resource Reuse , School of the Environment , Nanjing University , Nanjing 210093 , China)
  • Received: Online: Published:
  • Contact: Wang Liansheng E-mail:ecls@nju.edu.cn
PDF ( 1818 ) Cited
Export

EndNote

Ris

BibTeX

Endocrine disrupting chemicals (EDCs) are of great concern due to the interruption to normal function of endocrine systems and therefore the challenge to the existence and reproduction of human beings and wild animals. While the complexity and structural diversity of man–made compounds considered, Quantitative structure–activity relationships (QSARs) based fast screening approaches are urgently needed for the assessment of the potential risk of EDCs. In this review, we try to generalize the substantial body of work and the latest study progress in the published literature related to QSAR models for EDCs, and also compare them. Special attention is placed on the estrogen, for which the greatest amount of relevant information is known at present. At last, the potential development direction of QSARs on EDCs and application prospect in China are forecasted.

Contents
1 Introduction
2 CoMFA models based on ER interaction
3 Other QSAR models based on ER interaction
4 QSAR models based on other nuclear receptor subfamilies
5 Conclusion

CLC Number: 

[ 1 ]  Kavlock R J , Daston G P , Rosa C D , et al . Environ. Health Perspect . , 1996 , 104 : 715 —740
[ 2 ]  Cooper R L , Kavlock R J . J . Endocrinol . , 1997 , 152 (2) : 159 —166
[ 3 ]  Gray L E J . Toxicol . Lett . , 1998 , 102P103 : 677 —680.
[ 4 ]  McKinney J D , Richard A , Waller CL , et al . Toxicol . Sci . , 2000 ,56 (1) : 8 —17
[ 5 ]  Duax WL , Ghosh D , Pletnev V , et al . Pure Appl . Chem. , 1996 ,68 (6) : 1297 —1302
[ 6 ]  Kuiper G G, Lemmen J G, Carlsson B , et al . Endocrinology , 1998 ,139 (10) : 4252 —4263
[ 7 ]  Tong W, Perkins R , Xing L , et al . Endocrinology , 1997 , 138 (9) :4022 —4025
[ 8 ]  Brzozowski A M, Pike A C , Dauter Z, et al . Nature , 1997 , 389(6652) : 753 —758
[ 9 ]  Shiau A K, Barstad D , Loria P M, et al . 1998. Cell , 95 (7) :927 —937
[10 ]  Shi L M, Fang H , Tong W, et al . J . Chem. Inf . Comput . Sci . ,2001 , 41 (1) : 186 —195
[11 ]  Waller C L , Oprea T I , Chae K, et al . Chem. Res. Toxicol . ,1996 , 9 (8) : 1240 —1248
[12 ]  Wiese T E , Polin L A , Palomino E , et al . J . Med. Chem. , 1997 ,40 : 3659 —3669
[13 ]  Sadler B R , Cho SJ , Ishaq KS , et al . J . Med. Chem. , 1998 , 41 :2261 —2267
[14 ]  Yu SJ , Keenan SM, Tong W, et al . Chem. Res. Toxicol . , 2002 ,15 (10) : 1229 —1234
[15 ]  Waller C L , Juma B W, Gray L E , et al . Toxicol Appl .Pharmacol . , 1996 , 137 : 219 —227
[16 ]  Sosnowski R G, Tu E , Butler W F , et al . Proc. Natl . Acad. Sci . ,USA , 1997 , 94 (4) : 1129 —1123
[17 ]  Scherf U , Ross D T, Waltham M, et al . Nature Genetics , 2000 , 24(3) : 236 —244
[18 ]  Nuwaysir E F , Bittner M, Trent J , et al . Molec. Carc. , 1999 , 24(3) : 153 —159
[19 ]  Blundell TL. Nature , 1996 , 384S: 23 —26
[20 ]  Kuntz I D. Science , 1992 , 257 : 1078 —1082
[21 ]  Fang H , Tong W, Welsh WJ , et al . J . Mol . Struct . (Theochem) ,2003 , 622 : 113 —125
[22 ]  Gao H , Katzenellenbogen J A , Garg R , et al . Chemical Reviews ,1999 , 99 : 723 —744
[23 ]  Garg R , Kurup A , Hansch C. Crit . Rev. Toxico. , 2001 , 31 (2) :223 —245
[24 ]  Suzuki T, Ide K, Ishida M, et al . J . Chem. Inf . Comput . Sci . ,2001 , 41 (3) : 718 —726
[25 ]  Hu J , Aizawa T. Water Research , 2003 , 37 : 1213 —1222
[26 ]  Tong W, Lowis D R , Perkins R , et al . J . Chem. Inf . Comput .Sci . , 1998 , 38 : 669 —677
[27 ]  Turner D B , Tyrrell SM, Willett P. J . Chem. Inf . Comput . Sci . ,1997 , 37 (1) : 18 —22
[28 ]  Cui S , Wang X, Liu S , et al . SAR QSAR in Environ. Res. , 2003 ,14 (3) : 223 —231
[29 ]  黄宏(Huang H) , 杨红(Yang H) , 樊伟(Fan W) , 王连生(Wang L S) . 环境科学(Environment Science) , 2005 , 26 (3) : 25 —28
[30 ]  Waller C L. J . Chem. Inf . Comput . Sci . , 2004 , 44 : 758 —765
[31 ]  Zheng W, Tropsha A. J . Chem. Inf . Comput . Sci . , 2000 , 40 :185 —194
[32 ]  Asikainen A , Ruuskanen J , Tuppurainen K. Environ. Sci .Technol . , 2004 , 38 (24) : 6724 —6729
[33 ]  Turner D B , Willett P , Ferguson A M, et al . J . Comput . Aided Mol . Des. , 1997 , 11 : 409 —422
[34 ]  Tuppurainen K. SAR QSAR Environ. Res. , 1999 , 10 : 39 —46
[35 ]  Beger R D , Freeman J P , Lay J O , et al . Toxicol . Appl .Pharmacol . , 2000 , 169 (1) : 17 —25
[36 ]  Asikainen A , Ruuskanen J , Tuppurainen K. J . Chem. Inf .Comput . Sci . , 2003 , 43 (6) : 1974 —1981
[37 ]  Gallegos S A , Amat L , CarbóDorca R , et al . J . Chem. Inf .Comput . Sci . , 2003 , 43 (4) : 1166 —1176
[38 ]  CarbóDorca R , BesalúE , Amat L , et al . J . Math. Chem. , 1995 ,18 : 237 —246
[39 ]  Fradera X, Amat L , BesalúE , et al . Quant . Struct . Act . Relat . ,1997 , 16 : 25 —32
[40 ]  Gallegos A , Robert D , Gironés X, et al . J . Comput . Aided Mol .Des. , 2001 , 15 (1) : 67 —80.
[41 ]  Jacobs M N. Toxicology , 2000 , 205 (1P2) : 43 —53
[42 ]  Cruciani G, Pastor M, Guba W. Eur. J . Pharm. Sci . , 2000 , 11 :29 —39
[43 ]  Korhonen S P , Tuppurainen K, Laatikainen R , et al . J . Chem. Inf .Model , 2005 , 45 (6) : 1874 —1883
[44 ]  Korhonen S P , Tuppurainen K, Laatikainen R , et al . J . Chem. Inf .Comput . Sci . , 2003 , 43 (6) : 1780 —1793
[45 ]  Marini F , Roncaglioni A , Novic M. J . Chem. Inf . Model . , 2005 ,45 : 1507 —1519
[46 ]  Roncaglioni A , Novic M, Vraˇcko M, Benfenati E. J . Chem. Inf .Comput . Sci . , 2004 , 44 : 300 —309
[47 ]  Waller CL , BradleyM P. J . Chem. Info. Comput . Sci . , 1999 , 39(2) : 345 —355
[48 ]  Ai N , DeLisle R K, Yu SJ , et al . Chem. Res. Toxicol . , 2003 , 16(12) : 1652 —1660
[49 ]  Soderholm A A , Lehtovuori P T, Nyronen T H. J . Med. Chem. ,2005 , 48 : 917 —925
[50 ]  Loughney D A , Schwender C F. J . Comput . Aided Mol . Des. ,1992 , 6 (6) : 569 —581
[51 ]  So S S , van Helden S P , van Geerestein V J , et al . J . Chem. Inf .Comput . Sci . , 2000 , 40 (3) : 762 —772
[52 ]  Hopfinger A J , Wang S , Tokarski J S , et al . 1997. J . Am. Chem.Soc. , 1997 , 119 (43) : 10509 —10524
[53 ]  Vedani A , Dobler M. J . Med. Chem. , 2002 , 45 (11) : 2139 —2149
[54 ]  Vedani A , Dobler M. Quant . Struct-Act . Relat . , 2002 , 21 (4) :382 —390

[1] Zhao Lijun, Lei Ming. Computational Chemical Studies on Transthyretin [J]. Progress in Chemistry, 2014, 26(01): 193-202.
[2] Guo Jiaxiao, Hou Xin. Recent Advances of Carbohydrate Microarrays [J]. Progress in Chemistry, 2011, 23(8): 1719-1727.
[3]

Ye Deju1, Luo Xiaomin1, Shen Jianhua1, Zhu Weiliang1, Shen Xu1,2 , Jiang Hualiang1,2, Liu Hong1**

. Discovering Potential Drug Leads via Docking, Synthesis and Bioassay [J]. Progress in Chemistry, 2007, 19(012): 1939-1946.