An MO-theoretical Account of the Pharmacological Activity (Muscarine-like Activity and Acute Toxicity) of Acetylcholine, 2-Aminoethanol and Tropolone Derivatives

Abstract

The muscarine-like activity of acetylcholine(Ach) and 2-aminoethanol(ETA) derivatives and the acute toxicity of tropolone(TRP) derivatives were discussed on the basis of the molecular orbital theory. The order of the activity of Ach and ETA derivatives is in agreement with that of the nucleophilic reactivity index, fr(N) of the nonbonding, vacant p2-orbital of the central atom (N+, P+, or As+) in the onium group. The activity in the acute toxicity of TRP derivatives is explained in terms of the nucleophilic reactivity index, DR(N)= _??_ _??_ fr(N4), of the vacant π -orbitals.