Anales de la Asociación Química Argentina
Print version ISSN 0365-0375
ANDUJAR, S. A. et al. Molecular recognition and binding mechanism of N-aralkyl substituted 2-aminoindans and the dopamine D2 receptor: A theoretical study. An. Asoc. Quím. Argent. [online]. 2006, vol.94, n.1-3, pp. 1-18. ISSN 0365-0375.
In order to better understand, at submolecular level, the minimal structural requirements for the recognition process in the inhibitor activity, N-aralkylsubstituted 2-aminoindans were examined as D2 dopamine receptor antagonist variants. Semiempirical (AM1) and ab-initio (RHF/3-21G and RHF/6-31G(d)) calculations were performed for a better understanding of the recognition process at submolecular level. Using the above-mentioned computational model, we were able to interpret the basic behavior and predict some additional features of N-aralkyl substituted 2-aminoindans-Dopamine D2 receptor interaction.