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

Abstract

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, 1 H, 13 C 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.

Innovation of some novel complexes based on 1‐(4‐nitrophenyl)‐1H‐1,2,3‐triazol‐4‐yl)methanol ligand: Synthesis, structural elucidation DFT calculation and pharmaceutical studies

“…Various strains of G(+ve) bacteria (S. aureus, B. cereus) and G(Àve) bacteria (P. aeruginosa, E. coli), were screened for susceptibility to the studied compounds utilizing agar diffusion study. 23,24 Petri plates have been protected with test microorganisms and soaked in nutrient agar media. The studied compounds were cut into uniform cubes (5.0 mm in diameter) through a final dose of 100 g.mL À1 and then emerged at 37 C for 24 h. We calculated the size of the observed inhibition zone to obtain a sense of the anti-bacterial behaviour.…”

Prospects for the search for new biologically active compounds among the derivatives of the heterocyclic system of 1,2,4-triazole.

“…Separately to the ability to proliferate, 1,2,4-triazole derivatives are able to have a cytoprotective effect. Cytoprotection is manifested in antioxidant [41][42][43][44][45], antihypoxic [46][47][48][49][50], hepatoprotective [51][52][53][54][55], neuroprotective [56][57][58][59][60] action. In particular, scientists [60] conducted an extensive review of 64 compounds that can find their application in the treatment of Alzheimer's disease.…”

“…7). In the analyzed works [41][42][43][44][45][46][47][48][49][50][51][52][53][54][55][56][57][58][59][60], 40 potential antioxidants were identified, among which the authors separately Note 4 molecules; 44 compounds with antihypoxic activity were identified, of which 5 are recommended for further study. 106 potential neuroprotectors were identified, of which 7 attract special attention of scientists.…”