Theoretical studies on tricyclic antidepressants. IV. Probable submolecular topographic structures of the "amine...

A probable structure for the best tricyclic antidepressant with respect to inhibition of reuptake of norepinephrine into peripheral adrenergic nerve terminals has been reported. Using tha result as indicating the particular conformation in which the tricyclic antidepressant is likely to mimic the biogenic amine at the membrane "pump" receptor site, the topography of the receptor surface has been worked out by simulating space-filling models of the best inhibitors of the two types in the superposed state. With appropriate computer graphic facilities such surfaces can be used to screen other untested molecules and to predict their activity.