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Spectra, molecular simulation and bioactivity of new Schiff base, a transition metal complex of acetylnaphthoquinone

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Document pages: 17 pages

Abstract: The newly synthesized Schiff base derivative n-allyl-2 - (2-oxodibenzonaphthalene-1 (2H) - ariyl) hydrazine-1-thioamino group has been characterized by different spectral techniques. It reacts with cobalt (II), nickel (II) and zinc (II) acetate to form 1  :   1 (M: l) complex. IR and NMR spectra showed that the free ligand was in the form of ketothione. In the chelation with CO (II) and Ni (II), it shows single negative and neutral tridentate mode through O, N1 and s donors, respectively, while it shows neutral bidentate mode with Zn (II) through O and N1 atoms. Electronic spectra show that all isolated complexes have octahedral structure. Thermogravimetric analysis confirmed the proposed formula and the existence of coordinated water molecules. XRD patterns of metal complexes shwed that both Co(II) and Ni(II) have amorphous nature, while Zn(II) complex has monoclinic crystallinity with an average size of 9.10 nm. DFT modeling of the ligand and complexes supported the proposed structures. The calculated HOMO-LUMO energy gap, ΔEH-L, of the ligand complexes was 1.96–2.49 eV range where HAAT < Zn(II) < Ni(II) < Co(II). The antioxidant activity investigation showed that the ligand and Zn(II) complex have high activity than other complexes, 88.5 and 88.6 , respectively. Accordingly, the antitumor activity of isolated compounds was examined against the hepatocellular carcinoma cell line (HepG2), where both HAAT and Zn(II) complex exhibited very strong activity, IC50 6.45 ± 0.25 and 6.39 ± 0.18 μM, respectively.

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