Preliminary in Silico Studies of the Interactions of Certain Genotoxic Azo Dyes with Different Double-Stranded DNA Conformations

Organic azo dyes, which are widely used in industrial, health and cosmetic fields, pose genotoxic risks due to their chemical structures; however, the molecular details of undesirable effects these dyes on DNA have been poorly or insufficiently clarified. In this computational docking study, binding modes affinities 14 previously determined show clastogenicity, were characterized using 2 different double-stranded (dsDNA) conformations (an intact dsDNA with an intercalation gap). it was that 10 out strong minor groove binders, while remaining ones formed tight complexes through threading modes. The azo, nitro, hydroxyl, ammonium, sulfonate, naphthalene, methoxyphenyl, bromine, nitrophenyl, imidazole, amino-phenylethanol chloro-nitrophenyl groups found play primary role most favorable affinity ranging from −6.35 kcal/mol −9.42 kcal/mol. It sequences containing GT dinucleotides frequently preferred by rings polar important features for dsDNA. concluded may be banned, non-genotoxic congeners should manufactured appropriate optimization genetic human population future generations.