Análise conformacional de compostos de Biginelli com atividade antineoplásica

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 α,β-unsaturated carbonyl system and of the aryl group connected to the heterocycle.