Further evaluation of COMPACT, the molecular orbital approach for the prospective safety evaluation of chemicals

Mutation Research - Genetic Toxicology and Environmental Mutagenesis

Volumn 412, Issue 1, 1998, Pages 41-54

  Lewis, D F V ^a   Ioannides, C ^a   Parke, D V ^a  

^a UNIVERSITY OF SURREY   (United Kingdom)

Author keywords

Chemical; Safety evaluation

Indexed keywords

CARCINOGEN; CYTOCHROME P450;

AMES TEST; ARTICLE; CARCINOGEN TESTING; CARCINOGENICITY; COMPUTER ANALYSIS; CYTOTOXICITY; ENZYME SPECIFICITY; MUTAGENICITY; PRIORITY JOURNAL;

ANIMALS; CARCINOGENICITY TESTS; CARCINOGENS; CYTOCHROME P-450 CYP2E1; CYTOCHROME P-450 ENZYME SYSTEM; MOLECULAR STRUCTURE; MUTAGENICITY TESTS; RODENTIA; SUBSTRATE SPECIFICITY;

RODENTIA;

EID: 0031932506     PISSN: 13835718     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1383-5718(97)00145-9     Document Type: Article

References (34)

1. D.V. Parke, C. Ioannides, Role of cytochromes P-450 in mouse liver tumor production, in: D.E. Stevenson, R.M. McClain, J.A. Popp, T.A. Slaga, J.M. Ward, H.C. Pitot, (Eds.). Mouse Liver Carcinogenesis, Mechanisms and Species Comparisons, Alan R. Liss, New York, 1990, pp. 215-230.
2. Parke D.V., Ioannides C., Lewis D.F.V. The role of the cytochromes P-450 in the detoxication and activation of drugs and other chemicals. Can. J. Physiol. Pharmacol. 69:1991;537-549.
3. Gori G.B. Are animal tests relevant in cancer risk assessment? A persistent issue becomes uncomfortable. Regulat. Toxicol. Pharmacol. 13:1991;225-227.
4. Gori G.B. Adjudicating cancer causation: Scientific, legal and political conflicts. Regulat. Toxicol. Pharmacol. 13:1991;309-325.
5. Ioannides C., Lewis D.F.V., Parke D.V. Computer modelling in predicting carcinogenicity. Eur. J. Cancer Prevent. 3:1993;275-282.
6. Lewis D.F.V., Ioannides C., Parke D.V. Molecular dimensions of the substrate binding site of cytochrome P-448. Biochem. Pharmacol. 35:1986;2179-2185.
7. Lewis D.F.V., Ioannides C., Parke D.V. Structural requirements for substrates of cytochromes P-450 and P-448. Chem.-Biol. Interact. 64:1987;39-60.
8. Lewis D.F.V., Ioannides C., Parke D.V. Prediction of chemical carcinogenicity from molecular and electronic structure. Toxicol. Lett. 45:1989;1-13.
9. Lewis D.F.V., Ioannides C., Parke D.V. Molecular orbital studies of oxygen activation and mechanisms of cytochromes P-450-mediated oxidative metabolism of xenobiotics. Chem.-Biol. Interact. 66:1989;263-280.
10. Parke D.V., Ioannides C., Lewis D.F.V. Metabolic activation of carcinogens and toxic chemicals. Human Toxicol. 7:1988;397-404.
11. Parke D.V. The cytochromes P450 and mechanisms of chemical carcinogenesis. Environ. Health Perspect. 102:1994;852-853.
12. Ioannides C., Parke D.V. The cytochrome P4501 gene family of microsomal haemoproteins and their role in the metabolic activation of chemicals. Drug Metab. Rev. 22:1990;1-86.
13. Ioannides C., Parke D.V. Induction of cytochrome P4501 as an indicator of potential chemical carcinogenesis. Drug Metab. Rev. 23:1993;485-502.
14. Ingelman-Sundberg M., Hagbjörk A.L. On the significance of cytochrome P450-dependent hydroxyl radical-mediated oxygenation mechanism. Xenobiotica. 12:1982;673-686.
15. Halliwell B., Gutteridge J.M.C. Role of free radicals and catalytic metal ions in human diseases: An overview. Meth. Enzymol. 186:1990;1-85.
16. Sies H. Role of reactive oxygen species in biological processes. Klin. Woch. 69:1991;965-968.
17. B.D. Goldstein, G. Witz., J. Zimmerman, C. Gee, Free radicals and reactive oxygen species in tumour promotion, in: R.A. Greenwald, G. Cohen (Eds.). Oxy Radicals and their Scavenger Systems: Cellular and Medical Aspects, vol. 2, Elsevier, Amsterdam, 1983, pp. 321-325.
18. Witz G. Active oxygen species as factors in multistage carcinogenesis. Proc. Soc. Exp. Biol. Med. 198:1991;675-682.
19. Lewis D.F.V., Ioannides C., Parke D.V. Validation of a novel molecular orbital approach (COMPACT) for the prospective safety evaluation of chemicals, by comparison with rodent carcinogenicity and Salmonella mutagenicity data evaluated by the US NCI/NTP. Mutation Res. 291:1993;61-77.
20. A. Albert, Selective Toxicity, 7th ed., Chapman and Hall, London, 1985, pp. 65-84.
21. Lewis D.F.V., Bird M.G., Parke D.V. Molecular modelling of CYP2E1 enzymes from rat, mouse and man: An explanation for species differences in butadiene metabolism and potential carcinogenicity, and rationalization of CYP2E substrate specificity. Toxicology. 118:1997;93-113.
22. Ashby J., Tennant R.W. Chemical structure, Salmonella mutagenicity and extent of carcinogenicity as indicators of genotoxic carcinogenesis among 222 chemicals tested in rodents by the US NCI/NTP. Mutation Res. 204:1988;17-115.
23. Vinter J.G., Davis A., Saunders H.R. Strategic approaches to drug design. I. An integrated software framework for molecular modelling. J. Comput. Aided Mol. Design. 1:1987;31-51.
24. Pople J.A., Santry D.P., Segal G.A. Approximate self-consistent MO theory: I. Invariant procedures. J. Chem. Phys. 43:1965;S129-135.
25. Parke A.L., Ioannides C., Lewis D.F.V., Parke D.V. Molecular pathology of drug-disease interactions in chronic autoimmune inflammatory diseases. Inflammopharmacology. 1:1991;3-37.
26. Parke A., Parke D.V. The pathogenesis of inflammatory disease: Surgical shock and multiple system organ failure. Inflammopharmacology. 3:1995;1079-1099.
27. Ayrton A.D., Lewis D.F.V., Walker R., Ioannides C. Antimutagenicity of ellagic acid towards the food mutagen IQ: Investigation into the possible mechanisms of action. Fd. Chem. Toxicol. 30:1992;289-295.
28. Ashby J., Paton D. The influence of chemical structure on the extents and sites of carcinogenesis for 522 rodent carcinogens and 55 different exposures. Mutation Res. 286:1983;3-74.
29. Lewis D.F.V., Ioannides C., Parke D.V. A retrospective evaluation of COMPACT predictions of the outcome of NTP rodent carcinogenicity testing. Envir. Health Perspect. 103:1995;178-184.
30. Lewis D.F.V., Lake B.G. The interaction of some peroxisome proliferators with the mouse liver peroxisome proliferator-activated receptor (ppar): A molecular modelling and quantitative structure-activity relationship study. Xenobiotica. 23:1993;79-96.
31. Preece N.E., Hall D.E., Howarth J.A., King L.J., Parke D.V. Effects of acute and sub-chronic administration of iron nitrilotriacetate in the rat. Toxicology. 59:1989;37-58.
32. Lewis D.F.V., Ioannides C., Parke D.V. A prospective toxicity evaluation (COMPACT) on 40 chemicals currently being tested by the National Toxicology Program. Mutagenesis. 5:1990;433-435.
33. Ioannides C., Lewis D.F.V., Parke DV D.V. The use of computers in the safety evaluation of drugs and other chemicals. Eur. J. Drug Met. Pharmacokin. 3:1994;225-233.
34. Ames B.N. Mutagenesis and carcinogenesis: Endogenous and exogenous factors. Environ. Mol. Mutagenesis. 14(Suppl. 16):1989;66-77.