Design, synthesis, and biological evaluation of novel coumarine-1,2,3-triazole hybrids as dual DNA gyrase/superoxide dismutase inhibitors: molecular docking, DFT, and ADMET investigations

Key Points

• This research aims to design and evaluate novel coumarine-1,2,3-triazole hybrids for dual inhibition of DNA gyrase and superoxide dismutase.
• Performed molecular docking studies to assess binding affinities.
• Conducted ADMET profiling using SwissADME, ADMETlab 3.0, and ProTox 3.0.
• Evaluated electronic properties through DFT calculations.
• Identified an HOMO-LUMO energy gap of 3.445 eV indicating favorable electronic properties.
• ADMET analyses showed acceptable drug-likeness with favorable absorption and low toxicity.
• The coumarine-triazole hybrids demonstrated moderate antibacterial and antioxidant activities.