QSAR study of inibition by coumarins of IQ induced mutation in S. typhimurium TA98

Coumarin and its analogs inhibit the mutagenicity of 2-amino-3-methylimidazo[4,5-f] quinoline (IQ) in Salmonella typhimurium TA98. A quantitative structure-activity relationship (QSAR) study revealed that the antimutagenic activity of coumarins is related to the energy gap between levels one and two bellow the highest occupied molecular orbital (HOMO), εHOMO-1-εHOMO-2. The QSAR model suggests that the inhibition involves a direct interaction between the coumarins and the cytochromes CYP that activate IQ to a mutagen.