A preliminary theoretical study of antiepileptic drugs

JUAN C. GARRO MARTÍNEZ; MATÍAS F. ANDRADA; MARIO R. ESTRADA; GRACIELA N. ZAMARBIDE

Anales de la Asociación Química Argentina

Año: 2006 p. 121 - 127

0365-0375

Abstract This work is aimed to investigate the structural characteristics of several open chain enaminones, a group of organic compounds containing the conjugated system NC= C-C=O, with the assumption that they possess two main characteristics: transportability through biological membranes and pharmacological effects as antiepileptics by binding to the voltage-gated sodium ion channel. To explore this possibility, density functional calculations were used to find the minimum energy conformations of nine candidate molecules. The conformational analysis was carried out by comparing the characteristics of the structures based on graphical and superposition techniques.