Combining NMR spectral and structural data to form models of polychlorinated dibenzodioxins, dibenzofurans, and biphenyls binding to the AhR

Journal of Computer-Aided Molecular Design

Volumn 16, Issue 10, 2002, Pages 727-740

  Beger, Richard D ^a   Buzatu, Dan A ^a   Wilkes, Jon G ^a  

^a NATIONAL CENTER FOR TOXICOLOGICAL RESEARCH   (United States)

Author keywords

3D QSDAR; 13C NMR; Aryl hydrocarbon receptor (AhR); CoSA; CoSASA; CoSCoSA; Dioxin; Furan; PCB

Indexed keywords

CARBON; HYDROCARBONS; LINEAR REGRESSION; MATRIX ALGEBRA; ORGANIC POLLUTANTS; POLYCHLORINATED BIPHENYLS;

13C NMR; 3D-QSDAR; ARYL HYDROCARBON RECEPTOR; COMPARATIVE STRUCTURAL CONNECTIVITY SPECTRAL ANALYSE; COSA; COSASA; DIOXIN; FURAN; STRUCTURAL CONNECTIVITY;

SPECTRUM ANALYSIS;

AROMATIC HYDROCARBON RECEPTOR; CARBON; CARBON 13; POLYCHLORINATED BIPHENYL DERIVATIVE; POLYCHLORINATED DIBENZODIOXIN; POLYCHLORINATED DIBENZOFURAN;

ANALYTIC METHOD; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL BINDING; CHEMICAL MODEL; COMPUTER MODEL; COMPUTER PROGRAM; CONTROLLED STUDY; CORRELATION ANALYSIS; DISPLAY SYSTEM; LINEAR REGRESSION ANALYSIS; MULTIPLE REGRESSION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PRIORITY JOURNAL; PROTON NUCLEAR MAGNETIC RESONANCE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEPTOR BINDING; REVIEW; STATISTICAL PARAMETERS; STRUCTURE ANALYSIS; VALIDATION PROCESS;

EID: 0036821002     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1022479510524     Document Type: Review

References (35)

1. Thomas, V and Spiro, C., Toxicol. Environ. Chem., 50 (1995) 1.
2. Brzuzy, L.P. and Hites, R.A., Environ. Sci. Technol., 30 (1996) 1797.
3. EPA: Polychlorinated Biphenyls; Criteria Modification; Hearings. Federal Register, 44 (1979) 31514.
4. Safe, S., Crit. Rev. Toxicol., 21 (1990) 50.
5. Mekemyan, O.G., Veith, G.D., Call, D.J. and Ankley, G.T., Environ. Health Perspect., 104 (1996) 1302.
6. Bhandiera, S., Sawyer, T., Romkes, M., Zmudzka, B., Safe, L., Mason, G., Keys, B. and Safe, S., Toxicology, 32 (1984) 131.
7. Mason. G., Farrell, K., Keys, B., Piskorska-Pliszczynska, J., Safe, L. and Safe, S., Toxicology, 41 (1986) 21.
8. Mason. G., Sawyer, T., Keys, B., Bandiera, S., Romkes, M., Piskorska-Pliszczynska, J., Zmudzka, B. and Safe, S., Toxicology, 37 (1985) 1.
9. Bandiera, S., Safe, S. and Okey, A. B., Chem.-Biol. Interact., 39 (1982) 259.
10. Beger, R.D. and Wilkes, J.G., J. Comput.-Aid. Mol. Des., 15 (2001) 659.
11. Beger, R.D. and Wilkes, J.G., J. Chem. Inf. Comput. Sci., 41 (2001) 1360.
12. Beget, R.D. and Wilkes, J.G., J. Chem. Inf. Comput. Sci., 41 (2001) 1322.
13. Andersson, P.L., van der Burght, A.S.A.M., van der Berg, M. and Tysklind, M., Environ. Toxicol. Chem., 19 (2000) 1454.
14. Bursi, R., Dao, T., van Wilk, T., de Gooyer, M., Kellenbach, E. and Verwer, P., J. Chem. Inf. Comput. Sci., 39 (1999) 861.
15. Turner, D.B., Willett, P., Ferguson, A.M. and Heritage, T., J, Comput. Aid. Mol. Des., 11 (1997) 409.
16. Beger, R.D., Buzatu, D.A., Lay, J.O. and Wilkes, J.G., J. Chem. Inf. Comp. Sci. 42 (2002) 1123.
17. Beger, R.D. and Wilkes, J.G., J. Molec. Recognit., 15 (2002) 154.
18. Silverman, B.D. and Platt, D.E., J. Med. Chem., 39 (1996) 2129.
19. Aue, W.P., Bartholdi, E. and Ernst, R.R., J. Chem. Phys., 24 (1976) 2229.
20. Jeener, J., Meier, B.H., Bachmann, P. and Ernst, R.R., J. Chem. Phys., 71 (1979) 4546.
21. Beger, R.D. and Bolton, P.H., Biol. Chem., 273 (1998) 15565.
22. Beger, R.D. and Bolton, P.H., J. Biomol. NMR, 10 (1997) 129.
23. Wishart, D.S. and Sykes, B.D., Meth. Enzymol., 239 (1994) 363.
24. ACD/Labs CNMR software version 5.0, Toronto, Canada.
25. Poland, A. and Knutson, J.C., Annu. Rev. Pharmacol. Toxicol., 22 (1982) 517.
26. Poland, A., Glover, E. and Kende, A.S., J. Biol. Chem., 251 (1976) 493.
27. Safe, S. Crit. Rev. Toxicol., 13 (1984) 319.
28. Safe, S.H. Annu. Rev. Pharmacol. Toxicol., 26, (1986) 371.
29. Bremser, W. HOSE - a Novel substructure Code. Anal. Chim. Acta., 103 (1978) 355.
30. Statisica, StatSoft software, Tulsa, OK.
31. Cramer, R.D., Bunce, J.D. and Patterson, D.E., Quant. Struct.-Act. Relat., 7 (1988) 18.
32. Mekemyan, O.G., Veith, G.D., Call, D.J. and Ankley, G.T. Environ. Health Perspect., 104 (1996) 1302.
33. Rannug, U., Sjogren, M., Rannug, A., Gillner, M., Toftgard, R., Gustafsson, J.-A., Rosenkranz, H. and Klopman, G., Carcinogenesis, 12 (1991) 2007.
34. Kafafi, A.A., Afeefy, H.Y, Said, H.K. and Hakimi, J.M., Chem. Res. Toxicol., 5 (1992) 856.
35. Cho, S.J. and Tropsha A., J. Med. Chem., 38 (1995) 1060.