Análise conformacional de compostos de biginelli com atividade antineoplásica

Abstract

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 semiempirical and ab initio HF/6-31G∗calculations. Four equilibrium geometries were found (s-cis/ap, s-cis/sp, strans/ ap and s-trans/sp), and the important internal rotations were those of the αβ-unsaturated carbonyl system and of the aryl group connected to the heterocycle.