Multivariate QSAR study on the antimutagenic activity of flavonoids against 3-NFA on Salmonella typhimurium TA98

Development of a classification model for the antigenotoxic activity of flavonoids

“…Hatch et al [13] carried out a QSAR study of 39 flavonoids and their inhibitory activity towards mutagenicity of 2-amino-3-methyl-aminoimidazo-[4,5-f]-quinoline (IQ). As was the case in the work of Borges de Melo [5], their dataset was derived from reports of Edenharder [11,17]. It was confirmed that the 4-keto substituent is essential for having antimutagenic activity, as already claimed in Edenharders' publications.…”

“…However, predictions of antigenotoxicity are not included in these programs and reports on the development of QSAR models for the assessment of the antimutagenic activity of flavonoids are scarce. Borges de Melo et al [5] reported the results of a multivariate QSAR study on the antimutagenic activity of flavonoids against 3-nitrofluoranthene on S. typhimurium TA98. Their dataset was derived from the work of Edenharder and Tang [29] and included twenty compounds with antimutagenic activity.…”

“…Some examples are: interference of antigenotoxic compounds with the enzymatic biotransformation of promutagens into mutagens, modification of the permeability of bacterial membranes, or interaction of antimutagenic substances with the mutagens in the extracellular environment. Preferably, in case of cancer chemoprevention, the antimutagenic compounds act during the onset of carcinogenesis, and they reduce the risk or delay the development or recurrence of cancer [1,4,5].…”

“…In order to determine structural features which are significant for displaying the antigenotoxic activity, they mainly took into account the substitution patterns and absence or presence of certain functional groups. However, studies of the quantitative structure activity relationship (QSAR) of flavonoids and antigenotoxic activity are more scarce [5,13] and were not carried out with respect to the mutagen B[a]P or derivatives/metabolites thereof. Thus, within this study a database of flavonoids with their antigenotoxic activities, as reported in literature, was composed.…”

Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer Agents

“…The QSAR models should be interpretable and it is important to explain the selected descriptors [58]. Definition of each selected descriptor was presented here.…”