New Zn (II) and Cd (II) complexes of 2,4‐dihydroxy‐5‐[(5‐mercapto‐1H‐1,2,4‐triazole‐3‐yl)diazenyl]benzaldehyde: Synthesis, structural characterization, molecular modeling and docking studies, DNA binding and biological activity

The molecular structures of the so‐called azo dye and its Zn (II) and Cd (II) complexes were predicted in the present manuscript: 2,4‐dihydroxy‐5‐[(5‐mercapto‐1H‐1,2,4‐triazole‐3‐yl) diazenyl] benzaldehyde(H2L). The analyses elemental and thermal, spectra (FT‐IR, MS, UV–Vis), DFT/B3LYP/GENECP at which 6‐31G** basis set is used for C, H, N, O and S and LANL2DZ for Cd and Zncalculations and conductivity, the structures of these newly synthesized complexes were allocated. The small conductivity values exposed the non‐electrolytic nature. TGA curves used Coats‐Redfern to calculate the activation parameters for the thermal decomposition phases. The interaction between calf thymus DNA and investigated compounds was explored through UV–visible measurements of absorption and viscosity. The findings stated that through intercalative binding mode, the complexes communicate with DNA by calculating the constants of binding. In addition, the antimicrobial activity for the ligand and complexes in vitro were tested. The calculations demonstrate that the investigated complexes have octahedral geometry which agrees with the experimental observations. Molecular docking simulation was conducted using molecular operator environment (MOE) for ligand (H2L), Zn (II) and Cd (II) complexes. The docking calculations verified that the Zn (II)‐complex has greater potency and affinity to the (GLUT1) protein than those of the ligand and Cd (II)‐complex, which is inconsistent with the experimental activity. Finally, quantum mechanical and molecular docking are effective methods to better describe the studied molecules 'biological activity. [ABSTRACT FROM AUTHOR]