Conformational analysis of synthetic neolignans active against leishmaniasis, using the molecular mechanics method (MM2)

Journal of Computational Chemistry

Volumn 18, Issue 5, 1997, Pages 712-721

  Costa, Maria Cristina Andreazza ^a   Takahata, Yuji ^a  

^a UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

Active conformation; Conformational analysis; Environment effect; Molecular mechanics; Neolignans

Indexed keywords

EID: 0000951786     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19970415)18:5<712::AID-JCC11>3.0.CO;2-E     Document Type: Article

References (12)

1. W. G. Richards, Quantum Pharmacology, 2nd Ed., Butterworth, London, 1983, pp. 145, 146, 147.
2. Y. C. Martin, Quantitative Drug Design, Marcel Dekker, New York, 1978, pp. 36-41.
3. J. A. Schellman, J. Phys. Chem., 57, 472 (1953).
4. E. W. Gill, Prog. Med. Chem., 4, 39 (1965).
5. O. R. Gottlieb, Fortschr. Chem. Org. Naturst., 35, 1 (1977).
6. D. A. Whiting, Natl. Prod. Rep., 7, 349 (1990).
7. L. E. S. Barata, P. M. Baker, O. R. Gottlieb, and E. A. Ruveda, Phytochemistry, 17, 783 (1978).
8. L. S. Santos, Ph.D. Thesis, Universidade Estadual de Campinas, Campinas, SP, Brazil (1991).
9. A. Paine, L. E. S. Barata, R. A. Neal, S. L. Croft, J. D. Phillipson, L. S. Santos, and P. H. Ferri, Anti-Leishmanial Activity of Neolignans from Virola Species and Synthetic Analogues Related to Neolignans (unpublished data).
10. N. L. Allinger, R. A. Kok, and M. R. Iman, J. Comput. Chem., 9, 591 (1988).
11. C. Jaime and E. Osawa, Tetrahedron, 39, 2769 (1983).
12. M. C. A. Costa, L. E. S. Barata, and Y. Takahata, J. mol. Struct. (Theochem), 340, 185 (1995).