Enzymatic acetylation of xenobiotics: its efficacy and role in side effects

Quantum-chemical calculations of a series of molecules with primary amino groups were carried out, and the results were compared with experimental data on the in vivo acetylation degree. A criterion of the interaction efficiency of primary amines with arylamine N-acetyltransferase was suggested. An analysis of the known data and the results of our calculations showed that the interaction peculiarities of xenobiotics containing primary amino groups with the acetylating system of an organism largely define the spectrum of side effects of these xenobiotics.