CONFORMATIONAL-ANALYSIS OF SYNTHETIC NEOLIGNANS ACTIVE AGAINST LEISHMANIASIS, USING THE MOLECULAR MECHANICS METHOD (MM2)

Authors
COSTA MCA TAKAHATA Y
Citation
Mca. Costa et Y. Takahata, CONFORMATIONAL-ANALYSIS OF SYNTHETIC NEOLIGNANS ACTIVE AGAINST LEISHMANIASIS, USING THE MOLECULAR MECHANICS METHOD (MM2), Journal of computational chemistry, 18(5), 1997, pp. 712-721
Citations number
12
Categorie Soggetti
Chemistry
Journal title
Journal of computational chemistry → ACNP
ISSN journal
01928651
Volume
18
Issue
5
Year of publication
1997
Pages
712 - 721
Database
ISI
SICI code
0192-8651(1997)18:5<712:COSNAA>2.0.ZU;2-R
Abstract
Conformational analysis of 20 neolignans was performed to determine th e most probable conformer that may fit the receptor. The molecular mec hanics method (MM2) was employed to construct conformational maps in b oth a vacuum and a biological environment. Boltzmann's distribution am ong several local minima was calculated. (C) 1997 by John Wiley & Sons , Inc.