Computer modeling of size and shape descriptors of α1-adrenergic receptor antagonists and quantitative structure-affinity/selectivity relationships

Methods: A Companion to Methods in Enzymology

Volumn 14, Issue 3, 1998, Pages 239-254

  Montorsi, Monia ^a   Menziani, M Cristina ^a   Cocchi, Marina ^a   Fanelli, Francesca ^a   De Benedetti, Pier G ^a  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ALPHA 1 ADRENERGIC RECEPTOR BLOCKING AGENT;

ARTICLE; COMPUTER MODEL; COMPUTER SIMULATION; DRUG SCREENING; DRUG STRUCTURE; LIGAND BINDING; MOLECULAR MODEL; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; TARGET CELL;

EID: 0031698018     PISSN: 10462023     EISSN: None     Source Type: Journal    
DOI: 10.1006/meth.1998.0581     Document Type: Article

References (39)

1. Hansch, C., Sammes, P. G., and Taylor, J. B., Eds. (1990) Comprehensive Medicinal Chemistry: The Rational Design, Mechanistic Study, and Therapeutic Application of Chemical Compounds, Pergamon Press, Oxford.
2. Martin, Y. C. (1991) Methods Enzymol. 203, 587-613.
3. Kubinyi, H., Ed. (1993) 3D QSAR in Drug Design, ESCOM, Leiden.
4. Kier, L. B., and Testa, B. (1995) in Advances in Drug Research (Testa, B., and Meyer, U. A., Eds.), Vol. 26, pp. 1-43, Academic Press, London.
5. Lewis, D. F. V. (1990) in Progress in Drug Metabolism (Gibson, G.G., Ed.), pp. 205-255, Taylor and Francis, London.
6. Cocchi, M., Menziani, M. C., Fanelli, F., and De Benedetti, P. G. (1995) J. Mol. Struct. 331, 79-93.
7. Karelson, M., Lobanov, V. S., and Katritzky, A. R. (1996) Chem. Rev. 96, 1027-1043.
8. Cappelli, A., Anzini, M., Vomero, S., De Benedetti, P. G., Menziani, M. C., Giorgi, G., and Manzoni, C. (1997) J. Med. Chem. 40, 2910-2921.
9. Cappelli, A., Anzini, M., Vomero, S., Menziani, M. C., De Benedetti, P. G., Sbacchi, M., Clarke, G. D., and Mennuni, L. (1996) J. Med. Chem. 39, 860-872.
10. Menziani, M. C., Karelson, M., and De Benedetti, P. G. (1997) Bioorg. Med. Chem., in press.
11. Albert, A. (1985) Selective Toxicity: The Phisico-Chemical Basis of Therapy, 7th ed., Chapman and Hall, London.
12. van de Waterbeemd, H., and Testa, B. (1987) in Advances in Drug Research (Testa, B., Ed.), Vol. 16, pp. 85-225, Academic Press, London.
13. De Benedetti, P. G., Menziani, M. C., Cocchi, M., and Fanelli, F. (1995) J. Mol. Struct. 333, 1-17.
14. Richards, W. G. (1983) Quantum Pharmacology, Butterworth, London.
15. Franke, R. (1984) Theoretical Drug Design Methods, Akademie Verlag.
16. Dean, P. M. (1987) Molecular Foundations of Drug-Receptor Interactions, Cambrige Univ. Press, Cambrige.
17. Johnson, M. A., and Maggiora, G. M. (Eds.) (1990) Concepts and Applications of Molecular Similarity, Wiley, New York.
18. De Benedetti, P. G. (1992) J. Mol. Struct. 256, 231-248.
19. De Benedetti, P. G., Cocchi, M., Menziani, M. C., and Fanelli, F. (1994) J. Mol. Struct. 305, 101-110.
20. Langer, S. Z. (1974) Br. J. Pharmacol. 60, 481-497.
21. Starke, K., Montel, H., Gayk, W., and Marker, R. (1974) Naunyn-Schmiedeberg's Arch. Pharmacol. 285, 133-150.
22. Flavahan, N. A., and Vanhoutte, P. M. (1986) Trends Pharmacol. Sci. 7, 347-349.
23. Morrow, A. L., and Creese, I. (1986) Mol. Pharmacol. 29, 321-330.
24. Han, C., Abel, P. W., and Minneman, K. P. (1987) Nature 329, 333-335.
25. Schwinn, D. A., Lomasney, J. W., Lorenz, W., Szklut, P. J., Fremeau, R. T., Yang-Feng, T. L., Caron, M. G., Lefkowitz, R. J., and Cotecchia S. (1990) J. Biol. Chem. 265, 8183-8189.
26. Cotecchia, S., Schwinn, D. A., Randall, L. L., Lefkowitz, R. J., Caron, M. G., and Kobilka, B. K. (1988) Proc. Natl. Acad. Sci. USA 85, 7159-7163.
27. Lomasney, J. W., Cotecchia, S., Lorenz, S., Leung, W., Schwinn, D. A., Yang-Feng, T. L., Brownstein, M., Lefkowitz, R. J., and Caron, M. G. (1991) J. Biol. Chem. 266, 6365-6369.
28. Perez, D. M., Piascik, M. T., and Graham, R. M. (1991) Mol. Pharmacol. 40, 876-833.
29. Schwinn, D. A., and Lomasney, J. M. (1992) Eur. J. Pharmacol. 227, 433-436.
30. Hieble, J. P., Bylund, D. B., Clarke, A. E., Eikenberg, D. C., Langer, S. Z., Lefkowitz, R. J., Minneman, K. P., and Ruffolo, R. R. (1995) Pharmacol. Rev. 47, 267-270.
31. Muramatsu, I., Ohmura, T., Kigoshi, S., Hashimoto, S., and Oshita M. (1990) Br. J. Pharmacol. 99, 197-201.
32. Dewar, M. J. S., Zoebisch, E. G., Healey, E. F., and Stewart, J. J. P. (1985) J. Am. Chem. Soc. 107, 3902-3909.
33. MOPAC Version 6.0, QCPE 455.
34. QUANTA/CHARMM (1995) Molecular Simulation Inc., 16 New England Executive Park, Burlington, MA 01803-5297.
35. Leonardi, A., Testa, R., Motta, G., De Benedetti, P. G., Hieble, P., and Giardinà, D. (1996) in Perspectives in Receptor Research (Giardinà D., Piergentili, A., and Pigini, M. Eds), pp. 135-152, Elsevier, Amsterdam.
36. Kenny, B., Ballard, S., Blagg, J., and Fox, D. (1997) J. Med. Chem 40, 1293-1313.
37. Böhm, H. J., and Gerhard, K. (1996) Angew. Chem. Int. Ed. Engl. 35, 2588-2614.
38. De Benedetti, P. G., Fanelli, F., Menziani, M. C., Cocchi, M., Testa, R., and Leonardi, A. (1997) Bioorg. Med. Chem. 5, pp. 809-816.
39. Cavalli, A., Fanelli, F., Taddei, C., De Benedetti, P. G., and Cotecchia S. (1996) FEBS Lett. 399, 9-13.