Resumen

LEON, Caritza; COLMAN, Trina  y  DOMINGUEZ, José. Molecular Modeling of E-1[4’-(3-(substituted) acryloyl) phenyl]-3-tosylureas. Revista de Investigación [online]. 2012, vol.36, n.76, pp.97-112. ISSN 1010-2914.

Presents the results of the study of molecular modeling a series of compounds of the type E-1-[4’-(3-(substituted)acryloyl)phenyl]-3- tosylureas, for which has been reported antimalarial activity as inhibitors of the development in vitro of strains of P. falciparum resistant to chloroquine. The study reveals that the most active compounds biologically show a clear overlap in the fragment between the system carbonyl carbon a,β- unsaturated and the group sulfonyl sulfur atom. Also, the results indicate that monosubstitution with fluoro in para position and disustitucion with fluoro in the B ring of the chalcone 2,4 positions, leading to an increase in activity; the presence of three methoxy groups and the group methylenedioxy in the ring B significantly enhances activity. The theoretical study includes calculations of energies of the HOMO and LUMO orbitals, interatomic distances, angles rotatable, superdeslocalizability, molecular potential maps and other electronic and molecular parameters.

Palabras clave : Molecular Modeling; diarylsulfonylureas; malarie.

        · resumen en Español     · texto en Español     · Español ( pdf )