A DFT study for paracetamol and 3,5-disubstituted analogues

Journal of Molecular Structure: THEOCHEM

Volumn 673, Issue 1-3, 2004, Pages 93-97

  Diniz, J E M ^a   Borges, R S ^a   Alves, C N ^a  

^a FEDERAL UNIVERSITY OF PARÁ   (Brazil)

Author keywords

Analgesic activity; Cytotoxicity; DFT; Paracetamol analogues; Spin density

Indexed keywords

CARBON; HYDROGEN; OXYGEN; PARACETAMOL; PHENOL DERIVATIVE; PROSTAGLANDIN SYNTHASE;

ARTICLE; CALCULATION; CHEMICAL BOND; CORRELATION ANALYSIS; CYTOTOXICITY; DENSITY FUNCTIONAL THEORY; DISSOCIATION; DRUG ACTIVITY; ELECTRON; ENZYME INHIBITION; IONIZATION; QUANTUM CHEMISTRY;

EID: 1442274937     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.12.002     Document Type: Article

References (22)

1. Mitchell J.R., Jollow D.J., Potter W.Z., Davis D.C., Gillette J.R., Brodie B.B. J. Pharmacol. Exp. Ther. 187:1973;185.
2. Black M. Annu. Rev. Med. 35:1984;577.
3. Kulmacz R.J., Palmer G., Tsai A.L. Mol. Pharmacol. 40:1991;833.
4. Potter D.W., Hinson J.A. Drug Metabol. Rer. 20:1989;341.
5. Albano E., Rundgren M., Harvison P.J., Nelson S.D., Moldeus P. Mol. Pharmacol. 28:1985;306.
6. De Vries J. Biochem. Pharmacol. 30:1981;399.
7. Fernando C.R., Calder I.C., Ham K.N. J. Med. Chem. 23:1980;1153.
8. Harvison P.J., Forte A.J., Nelson S.D. J. Med. Chem. 29:1986;1737.
9. van de Straat R., De Vries J., Kulkens T., Debets A.J.J., Vermeulen N.P.E. Biochem. Pharmacol. 35:1986;3693.
10. Bessems J.G.M., Gaisser H.D., te Koppele J.M., Van Bennekom W.P., Commandeur J.N.M., Vermeulen N.P.E. Chemico-Biol. Interact. 98:1995;237.
11. Koymans L., van Lenthe J.H., van de Straat R., den Kelder G.M.D., Vermeulen N.P.E. Chem. Res. Toxicol. 2:1989;60.
12. Bessems J.G.M., De Groot M.J., Baede E.J., te Koppele J.M., Vermeulen N.P.E. Xenobiotica. 28:1998;855.
13. Gillon B., Acbersold M.A., Kahn O., Pardi L., Delley B. Chem. Phys. 250:1999;23.
14. Pontillon Y., Akita T., Grand A., Kobayashi K., Lelievre-Berna E., Pecaut J., Ressouche E., Schweizer J. J. Am. Chem. Soc. 121:1999;10126.
15. Deumal M., Lafuente P., Mota F., Novoa J.J. Synth. Met. 122:2001;477.
16. Parr R.G., Yang W. Density Functional Theory of Atoms and Molecules. 1989;Oxford University Press, New York.
17. Stewart J.J.P. J. Comput. Chem. 10:1989;209.
18. Becke A.D. J. Chem. Phys. 98:1993;5648.
19. Lee C., Yang W., Parr R.G. Phys. Ver. B. 37:1998;785.
20. Hehre W.J., Radom L., Schleyer P.V.R., Pople J.A. Ab Initio Molecular Orbital Theory. 1986;Wiley, New York.
21. C.N. Nahum, J.E.M. Diniz, R.S. Borges, Toxicology (2004), in press.
22. Forte A.J., Wilson J.M., Slattery J.T., Nelson S.D. Drug Metabol Disposition. 12:1984;484.