In Vitro and In Silico DNA Binding Studies of Novel 1,2,3‐Triazole‐Based Coumarin Compounds

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ABSTRACT Coumarin‐1,2,3‐triazole hybrids represent a class of compounds with significant potential in medicinal chemistry due to their versatile biological activities. In this study, a series of novel coumarin–triazole derivatives was synthesized via Cu(I)‐catalyzed azide–alkyne cycloaddition. The compounds were characterized by FT‐IR, 1 H/ 1 3 C NMR spectroscopy, and elemental analysis. Single‐crystal x‐ray analysis of compound 6 revealed a monoclinic crystal system stabilized by weak intramolecular C─H···O hydrogen bonds and π─π stacking interactions. DNA‐binding studies, including UV–vis titration, fluorescence spectroscopy, and viscosity measurements, indicated predominant minor groove binding, with compound 6 showing the highest affinity ( K b = 6.19 × 10 4 M − 1 ) and favorable thermodynamic parameters. Molecular docking of compound 6 demonstrated strong binding interactions with DNA, consistent with experimental results. ADME predictions for compound 6 indicated good oral bioavailability, low toxicity, and favorable pharmacokinetic properties. These findings highlight compound 6 as a promising drug‐like candidate for further biological evaluation.