title: Application of the charge-transfer constant for correlation of acetylcholinesterase affinity reciprocals vs. physico-chemical properties of aromatic inhibitors.
abstract: Some properties of the charge-transfer constant (CT) have been described. The constant in association with the Hansch coefficient (pi, hydrophobic coefficient) for 32 aromatics was applied for the correlation with reciprocals of their acetylcholinesterase affinities (KD). The investigated aromatics constituted p- and m-substituted phenyl methylcarbamates, carbaryl (1-naphthyl methylcarbamate), p-substituted phenylmethyl methylcarbamates, and various aromatics without the carbamyl group, the dependencies found for the following relations: KD vs. (CT + sigma delta CT), where CT is the charge-transfer constant for a whole aromatic system and delta CT refers to effects of substitutents upon it; KD vs. sigma pi; KD vs. (CT + sigma delta CT) + sigma pi; and KD vs. [(CT + sigma delta CT), sigma pi] were characterized by the correlation coefficients 0.72, 0.82, 0.92, and 0.93 respectively.
mesh_terms: D000110:Acetylcholinesterase / Q000378:metabolism; D001554:Benzene; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D002800:Cholinesterase Inhibitors; D013329:Structure-Activity Relationship
chemical_list: D002800:Cholinesterase Inhibitors; D000110:Acetylcholinesterase; D001554:Benzene