Molecular recognition and binding mechanism of N-aralkyl substituted 2-aminoindans and the dopamine D2 receptor: A theoretical study

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.