Synthesis, characterization, design, molecular docking, anti COVID-19 activity, DFT calculations of novel Schiff base with some transition metal complexes

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The elemental analyses, infrared, magnetic measures, UV–Visible, 1H NMR, 13C NMR, and XRD analysis were used to study Co(II), Ni(II), and Cu(II) metal complexes (1–3) with a novel Schiff base (HL). The ligand performances as a mononegative tridentate NNO, according to the spectrum data. In Co(II), Ni(II), and Cu(II) metal complexes, an octahedral structure has been proposed based on magnetic and electronic spectrum data. The thermodynamic properties of the ligand and its complexes are measured via the Coats-Redfern and Horowitz-Metzger procedures. The bond angles, the bond lengths, and quantum chemical factors are shown in the molecular modeling using the DFT approach. The ligand and its complexes have been studied via absorption spectra studies in calf thymus DNA binding and also viscosity calf thymus DNA binding studies. Utilizing o-aminophenol such as a reference material catalyzed by metal complexes, dioxygen stimulation in parameters of phenoxazinone synthase activity is comprehensively examined. By interacting by SARS-CoV-2 main protease, which was obtained from the RCSB pdb database PDB ID: 6 W41, to anticipate the action of HL in contradiction of COVID-19 and its anticancer properties with cancer of prostate protein 3qum, the docking binding sites contacts were evaluated. As a result, future research and clinical studies into HL as a potential COVID-19 illness and prostate cancer therapy drug induced. Vinblastine and colchicine viability tests were used to compare the outcomes of the complexes targeting human tumor cell lines MCF-7 and HepG-2. All complexes' in vitro antioxidant properties were measured by DPPH free radical scavenger tests. Additionally, antibacterial action of the ligand and specific complexes was investigated in vitro in contradiction of Gram + ve bacteria (Staphylococcus aureus) and Gram-ve bacteria Escherichia coli (E. coli) utilizing inhibition zone diameter.