Characterization, theoretical computation, DNA‐binding, molecular docking, antibacterial, and antioxidant activities of new metal complexes of (E)‐1‐([1H‐1,2,4‐triazol‐3‐yl]diazenyl)naphthalen‐2‐ol.

Complexes of (E)‐1‐([1H‐1,2,4‐triazol‐3‐yl]diazenyl)naphthalen‐2‐ol with manganese (II), cobalt (II), nickel (II), and zinc (II) have been constructed. Elemental analyses, molar conductance, magnetic moment measurements, spectral (IR, 1H, 13C NMR, EI‐mass, and UV–Vis), XRD, and thermal studies have all been used to determine the structure of complexes. Except for Ni (II), which has a tetrahedral geometry, the results demonstrated that all complexes have octahedral geometry. The molecular mechanic calculations used in the hyper chem. 8.03 molecular modeling program were used to determine the potential structures of metal complexes. To confirm the geometrical geometries of the investigated metal complexes, the bond lengths, bond angles, LUMO, HOMO, and dipole moments of the listed complexes were determined. At varied heating rates, the thermal analysis (TG) measurements are also investigated. Different integral equations were used to compute the kinetic and thermodynamic characteristics of the thermal degradation processes. UV–Vis absorption titration was used to study the complexes' DNA binding mechanisms. The results revealed that the complexes attach to DNA in either intercalative or non‐intercalative manner. Azodye and its metal complexes were tested in vitro against Gram positive bacteria (Staphylococcus aureus), Gram negative bacteria (Escherichia coli and Pseudomonas aeruginosa), fungi (Aspergillus flavus, Candida albicans, and Mucor), and yeast (Malassezia furfur). The azodye and its metal chelates have shown potent antioxidant activities. The molecular docking analysis has been tested with Topoisomerase II protein code: 4CHT model. [ABSTRACT FROM AUTHOR]