Interaction of a series of nitriles with the alcohol-inducible isoform of P450: Computer analysis of structure—activity relationships

Abstract

1. Structural studies are reported on a series of 20 nitriles of varying rates of P4502E-mediated oxidative metabolism.

2. Parameters of molecular and electronic structure have been calculated for the generation of quantitative structure—activity relationships (QSARs) with the rates of oxidative metabolism of the nitriles, and with their acute toxicity.

3. Correlations between molecular polarizability, excitation energy and biological activity are presented as a result of QSAR analysis.