A Density Functional Study of the Relationships between Electronic Structure and Dopamine D2 receptor binding affinity of a series of [4-(4-Carboxamidobutyl)]-1-arylpiperazines.

摘要

ABSTRACT An analysis of the relationships between electronic structure and dopamine D2 receptor binding affinity was carried out for a series of [4-(4-carboxamidobutyl)]-1-arylpiperazines. Local atomic reactivity indices were obtained at the B3LYP/6-31G(d,p) level after full geometry optimization. A statistically significant equation relating several local atomic reactivity indices with the binding affinity was obtained. From the results, a partial 2D pharmacophore is built, containing several .