Studies on DNA/HSA binding properties of new triazole-based imine functionalized derivatives using spectroscopic and computational methods.

Synthesis of ten new triazole derivatives with indole-2-carbaldehyde and different substituted benzaldehydes was conducted in an attempt to discover biologically active ligands and further characterized by utilizing NMR, FTIR and HRMS spectroscopic techniques. All derivatives selectively interact with DNA/HSA. i) The interaction of CT-DNA and triazole derivatives carried out through UV-vis and emission spectroscopy, viscosity measurements and cyclic voltammetry; studies show that the ligands as an excellent DNA binder, Target groove binding was further confirmed by molecular docking, and the TCB6 showed the greatest binding constant (8.7588 × 10 M) with DNA, demonstrating strong binding affinity in the presence of hydrophobic and electron-donating substituents. ii) The interaction of HSA with triazole derivatives was studied by fluorescence spectroscopy and calculated binding constants reveal a strong binding between ligands and TCB 6 exhibited the highest binding constant, 5.9305 × 10 M, with HSA. Their antimicrobial activity was tested. Molecular docking studies indicate that the molecules preferentially interact with subdomain I and III ie., Sudlow's site II in HSA, which is supported by site-specific marker studies.