Ab initio assessment of the electronic structure of 5α-reduced progestins

International Journal of Quantum Chemistry

Volumn 67, Issue 5, 1998, Pages 329-338

  Kubli Garfias, Carlos ^a  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

5 progestins; Ab initio calculations; Allopregnanedione; Allopregnanolone; Electronic structure; Progesterone; Tetrahydroprogesterone

Indexed keywords

EID: 0000336851     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1998)67:5<329::AID-QUA6>3.0.CO;2-X     Document Type: Article

References (17)

1. R. I. Dorfman and F. Ungar, Metabolism of Steroid Hormones (Academic, London, New York, 1965), pp. 299-310.
2. M. H. Briggs and J. Brotherton, Steroid Biochemistry and Pharmacology (Academic, London, New York, 1970), pp. 70-75.
3. M. Zanisi and L. Martini, J. Steroid Biochem. 6, 1021 (1975).
4. M. Motta, R. Massa, M. Zanisi, and L. Martini, Pharmacological Modulation of Steroid Action (Raven, New York, 1980), pp. 187-204.
5. G. H. Phillips, J. Steroid Biochem. 6, 607 (1975).
6. C. Kubli-Garfias, L. Medrano-Conde, C. Beyer, and A. Bondani, Steroids, 34, 609 (1979).
7. C. Kubli-Garfias, C. Hoyo-Vadillo, E. López-Nieto, and H. Ponce-Monter, Proc. West. Pharmacol. Soc. 26, 115 (1983).
8. M. D. Majewska, N. L. Harrison, K. D. Schwartz, J. L. Barker, and S. M. Paul, Science, 232, 1004 (1986).
9. C. Kubli-Garfias, Trends Pharmacol. Sci. 5, 439 (1984).
10. U. Burkert and N. L. Allinger, Molecular Mechanics (ACS Monograph 177, 1982).
11. Spartan version 4.0, Wavefunction, Inc. 18401 Von Karman Ave., #370, Irvine, CA 92715. © 1995 Wavefunction Inc.
12. M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian 92, Gaussian, Inc., Carnegie Office Park, Pittsburgh, PA 15106.
13. H. Campsteyn, L. Dupont, and O. Dideberg, Acta Cryst. B28, 3032 (1972).
14. J. E. Lovelock, P. G. Simmonds, and W. J. A. Vandenheuvel, Nature 197, 249 (1963).
15. C. Kubli-Garfias, J. Mol. Struct. (Theochem) 422, 167 (1998).
16. W. Neudert and H. Röpke, Atlas of Steroid Spectra (Springer, Berlin, 1975).
17. P. Politzer and D. G. Truhlar, Chemical Applications of Atomic and Molecular Electrostatic Potentials (Plenum, New York and London, 1981), pp. 1-2.