A preliminary theoretical study of antiepileptic drugs

JUAN C. GARRO MARTÍNEZ, MATÍAS F. ANDRADA, MARIO R. ESTRADA, EDUARDO A. CASTRO AND GRACIELA N. ZAMARBIDE*

Journal of the Argentine Chemical Society

ASOCIACIÓN QUÍMICA ARGENTINA

Lugar: La Plata (Buenos Aires); Año: 2006 vol. 94 p. 121 - 127

0365-0375

The present paper aims to investigate the structural characteristics several open chain enaminones, a group of organic compounds containing the conjugated system N-C=CC= O, with the assumption that they possess both 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 followed by the comparison of the characteristics of the structures based on graphical and superposition techniques.