%0 Journal Article
%T An¨¢lise conformacional de compostos de Biginelli com atividade antineopl¨¢sica
%A Marques
%A M. V.
%A Russowsky
%A D.
%A Fontoura
%A L. A. M.
%J Ecl¨¦tica Qu¨ªmica
%D 2010
%I Scientific Electronic Library Online
%R 10.1590/S0100-46702010000400004
%X dihydropyrimidinones, such as monastrol and analogues, are heterocycles with known antineoplastic activity. conformational analysis represents an important preliminary step in structure-activity correlation studies. herein we describe the conformational analysis of monastrol and analogues by am1 semi-empirical and ab initio hf/6-31g* calculations. four equilibrium geometries were found (s-cis/ap, s-cis/sp, s-trans/ap and s-trans/sp), and the important internal rotations were those of the ¦Á,¦Â-unsaturated carbonyl system and of the aryl group connected to the heterocycle.
%K conformational analysis
%K dihydropyrimidinones
%K biginelli compound
%K am1
%K hf/6-31g*.
%U http://www.scielo.br/scielo.php?script=sci_abstract&pid=S0100-46702010000400004&lng=en&nrm=iso&tlng=en