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

Area of Science:

• Medicinal Chemistry
• Organic Synthesis
• Biophysical Chemistry

Background:

• Coumarin-triazole hybrids possess diverse biological activities.
• Developing novel derivatives is crucial for medicinal chemistry applications.

Purpose of the Study:

• Synthesize novel coumarin-triazole derivatives.
• Investigate their DNA-binding interactions and drug-like properties.

Main Methods:

• Cu(I)-catalyzed azide-alkyne cycloaddition for synthesis.
• Spectroscopic (FT-IR, NMR) and crystallographic characterization.
• DNA-binding assays (UV-vis, fluorescence, viscosity) and molecular docking.

Main Results:

• Successful synthesis and characterization of coumarin-triazole derivatives.
• Compound 6 exhibited strong DNA binding affinity (Kb = 6.19 × 10^4 M^-1) via minor groove binding.
• ADME predictions indicated good oral bioavailability and low toxicity for compound 6.

Conclusions:

• Compound 6 shows significant potential as a drug-like candidate.
• Further biological evaluation is warranted based on its DNA-binding and pharmacokinetic profile.