Synthesis, spectroscopic, anti-bacterial activity, molecular docking, ADMET, toxicity and DNA binding studies of divalent metal complexes of pyrazole-3-one azo ligand

Treatment equivalent molar of pyrazole-3-one azo (HPyoz) ligand with divalent metal ions (Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II)} afforded complexes of the chemical formula [MCl2(H2O)(2)(HPyoz)] (Co(II), Ni(II), and Cu(II)} or [MCl2(HPyoz)] (Zn(II), Cd(II) and Hg(II)}. The prepared complexes were characterized using IR, H-1, C-13 NMR, U v-visible spectra, xrd, SEM, conductance, and magnetic measurements. The results refer to that the HPyoz ligand behaves as bidentate via the nitrogen of azo group and oxygen of carbonyl group to afforded an octahedral complexes around transition metal ion (Co(II), Ni(II), and Cu(II)} or tetrahedral geometry around 12B group ions (Zn(II), Cd(II) and Hg(II)}. The results obtained from xrd and SEM images unequivocally declared the nano-sized of the prepared complexes. The lately studied compounds were examined for anti-bacterial activities towards four pathogenic species of bacteria. Molecular docking had been done based on screening against different targets, that show the good binding affinity of tested compounds with nucleoside diphosphate kinase (target site PDB ID: 3Q89), it's an important enzyme that generates nucleoside triphosphates (NTPs) or their deoxy derivatives by terminal phosphor-transfer from an NTP such as ATP or GTP to any nucleoside diphosphate or its deoxy derivative. As NTPs, particularly GTP, are important for cellular macromolecular synthesis and signaling mechanisms, Ndk plays an important role in bacterial growth, signal transduction and pathogenicity. In addition, The DNA binding properties of prepared complexes were evaluated. The intrinsic binding constant is calculated as 6.79 x 10(-5) , 4.72 x 10(-5) , 1.89 x 10(-5) and 4.12 x 10(-5) M-1 for the Ni-complex, Co-complex, Cu-complex and Zn-complex, and these results establish good binding characteristics of the prepared complexes with DNA (C) 2022 Elsevier B.V. All rights reserved.