Quantum chemical- and 3-D-QSAR (CoMFA) studies of benzalacetones and 1,1,1-trifluoro-4-phenyl-3-buten-2-ones.

The inhibitory effect (IC(50)) of the title compounds on UV-induced mutagenesis in Escherichia coli WP2uvrA was analyzed quantitatively by using various quantum chemical descriptors and also by the CoMFA method: both approaches provided results of similar quality. The activity was shown to be increased by electron-withdrawing substituents and also by hydrogen-bonding between 2-hydroxy group and the bio-component.