Comparative study of the electronic structure of pregnanolones by Ab initio theory

International Journal of Quantum Chemistry

Volumn 71, Issue 5, 1999, Pages 433-440

  Kubli Garfias, Carlos ^a  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

5 progestins; Ab initio calculations; Electronic structure; Epipregnanolone; Pregnanedione; Pregnanolone; Progesterone

Indexed keywords

EID: 2442689998     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1999)71:5<433::AID-QUA4>3.0.CO;2-1     Document Type: Article

References (20)

1. Dorfman, R. I.; Ungar, F.; Metabolism of Steroid Hormones; Academic: London, New York, 1965, pp 462-463.
2. Selye, H. J Pharmacol Exptl Therap 1941, 73, 127.
3. Gyermek, L. Proc Soc Exp Biol (NY) 1967, 125, 1058.
4. Kubli-Garfias, C, Cervantes, M.; Beyer, C. Brain Res 1976, 114, 71.
5. Kubli-Garfias, C., Medrano-Conde, L., Beyer, C.; Bondani, A. Steroids 1979, 34, 609.
6. Kubli-Garfias, C. J Steroid Biochem 1987, 27, 631.
7. Putnam, C. D.; Brann, D. W.; Kolbeck, R. C.; Mahesh, V. B. Biol Rep 1991, 45, 266.
8. Kubli-Garfias, C. Trends Pharmacol Sci 1984, 5, 439.
9. McEwen, B. S.; Coirini, H.; Schumacher, M. In Steroids and Neuronal Activity; Chadwick, D.; Widdows, K. Eds.; Wiley: Chichester, England, 1990, pp 3-21.
10. Burkert, U.; Allinger, N. L. Molecular Mechanics, ACS Monograph 177, 1982.
11. Spartan version 4.0, Wavefunction, Inc. 18401 Von Karman Ave, #370, Irvine, CA 92715 U.S.A. @ 1995 Wavefunction Inc.
12. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A.; Gaussian 92, Gaussian, Inc., Carnegie Office Park: Pittsburgh, PA 15106.
13. Campsteyn, H.; Dupont, L.; Dideberg, O. Acta Cryst 1972, B28, 3032.
14. Duax, W. L.; Norton, D. A. Atlas of Steroid Structure; IFI/Plenum: New York, 1975, Vol. 1, pp 414-417 and 430-433.
15. Kubli-Garfias, C. Int J Quant Chem 1998, 67, 329.
16. Lovelock, J. E.; Simmonds, P. G.; Vandenheuvel, W. J. A. Nature 1963, 197, 249.
17. Kubli-Garfias, C. J Mol Struct (Theochem) 1998, 422(1, 2), 167.
18. Kubli-Garfias, C. J Mol Struct (Theochem) 1998, 425(1, 2), 171.
19. Klopper, A.; MacNaughton, M. C. J Endocrinol 1959, 18, 319.
20. P'an, S. Y.; Laubach, G. D. In Methods in Hormone Research; Dorfman, R. E. Ed.; Academic: New York, 1964, Vol. III, pp 415-475.