INVESTIGADORES
ANDUJAR Sebastian Antonio
artículos
Título:
MOLECULAR RECOGNITION AND BINDING MECHANISM OF N-ARALKYL SUBSTITUTED 2-AMINOINDANS AND THE DOPAMINE D2 RECEPTOR. A THEORETICAL STUDY
Autor/es:
ANDUJAR, S. A.; GARIBOTTO, F. M.; MIGLIORE DE ANGEL, B.; ANGEL-GUÍO, J.; CHARRIS, J.; ENRIZ, R. D.
Revista:
Journal of the Argentine Chemical Society
Referencias:
Año: 2006 p. 1 - 18
ISSN:
0365-0375
Resumen:
In order to better understand, at submolecular level, the minimal structural requirementsfor the recognition process in the inhibitor activity, N-aralkylsubstituted 2-aminoindanswere examined as D2 dopamine receptor antagonist variants. Semiempirical (AM1) and abinitio(RHF/3-21G and RHF/6-31G(d)) calculations were performed for a betterunderstanding of the recognition process at submolecular level. Using the above-mentionedcomputational model, we were able to interpret the basic behavior and predict someadditional features of N-aralkylsubstituted 2-aminoindans-Dopamine D2 receptorinteraction.
