Synthesis, DNA Binding and Molecular Docking Studies of Sulfonamide-Triazole Hybrid Compound

Sulfonamide compounds with the RSO2NH2 structure, by modifying the R group to heterocyclic, aromatic or aliphatic, are found in many drugs with a wide range of chemical, physical, and biological properties, including antiviral, diuretic, antibacterial, anticancer, hypoglycemic, and antifungal properties. Sulfonamide-1,2,3-triazole hybrid represent a class of compounds with significant potential in medicinal chemistry due to their versatile biological activities. In this study, novel sulfonamide–triazole derivative was synthesized via Cu(I)-catalyzed azide–alkyne cycloaddition click reaction. The compound was characterized by spectroscopic techniques. DNA binding studies on fish DNA sperm and molecular docking studies were performed on the synthesized compound. DNA-binding studies, including UV-Vis titration and fluorescence spectroscopy indicated predominant minor groove binding, with 4-methyl-N-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl)methyl)benzenesulfonamide (2) showing the affinity (Kb = 4.9 × 10⁴ M⁻¹) parameters. Molecular docking of compound (2) demonstrated strong binding interactions with DNA consistent with experimental results. Docking studies for compound 2 indicated good oral bioavailability, low toxicity, and favorable pharmacokinetic properties. These findings highlight compound 2 as a promising drug-like candidate for further biological evaluation.