Physicochemical and topological correlates of the enzymatic acetyltransfer reaction.

The relative potencies of a series of substituted anilines as acetyl acceptors in the enzymatic N-acetylation reaction have been correlated using physiochemical substituent constants (pi, sigma-), molecular connectivity indices (1 chi, 1 chi v), and newly formulated information-theoretic topological indices (IC, SIC). Results indicate a predominant role of the topological steric parameters in determining the rates of the N-acetyltransferase reaction.