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Spectral, Molecular Modeling, and Biological Activity Studies on New Schiff's Base of Acenaphthaquinone Transition Metal Complexes.

ABSTRACT: The newly synthesized Schiff's base derivative, N-allyl-2-(2-oxoacenaphthylen-1(2H)-ylidene)hydrazine-1-carbothioamide, has been characterized by different spectral techniques. Its reaction with Co(II), Ni(II), and Zn(II) acetate led to the formation of 1 : 1 (M:L) complexes. The IR and NMR spectral data revealed keto-thione form for the free ligand. On chelation with Co(II) and Ni(II), it behaved as mononegative and neutral tridentate via O, N¹, and S donors, respectively, while it showed neutral bidentate mode via O and N¹ atoms with Zn(II). The electronic spectra indicated that all the isolated complexes have an octahedral structure. The thermal gravimetric analyses confirmed the suggested formula and the presence of coordinated water molecules. The XRD pattern of the metal complexes showed 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, ΔE_H-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.

SUBMITTER: Abou Melha KS

PROVIDER: S-EPMC8012121 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:The ligand N-{[(phenyl amino) thioxomethyl] hydrazino carbonyl methyl} trimethyl ammonium chloride (PTHAC) was prepared by the refluxing phenyl isothiocyanate and Girard-T (trimethyl ammonium-acethydrazide) in a molar ratio (1:1). The metal complexes derived from NiCl2.6H2O, CuCl2.2H2O and Co(CH3COO)2.6H2O were synthesized and purified. The PTHAC and its Cu(II), Co(II), and Ni(II) metal complexes(1-3) were characterized using a variety of various instrumental performances such as elemental analysis, magnetic moment, spectra (IR, UV-Vis, 1H NMR, mass) and thermal analysis (TGA and DTG).The results of element analysis, magnetic moment, spectra (IR, UV-Vis, 1H NMR, mass), and thermal (TGA and DTA) analyses provide the structures of the produced ligand and its (1-3) complexes. According to the spectroscopic results, PTHAC acts as an O, N and S tridentate donor, creating a mononuclear complex with copper(II), cobalt(II), and nickel(II) ions with an octahedral geometry. All of the atomic properties, including bond lengths, bond angles, HOMO, LUMO, dipole moments, and charges, have been determined. The cytotoxic activities of the PTHAC and the produced (1-3) complexes against breast carcinoma cells have been studied and correlated to the molecular modeling. When compared to the free ligand, CoII-L, and NiII-L, the CuII-L complex inhibits breast cancer cell growth more effectively. Furthermore, the PTHAC ligand was successfully applied for separation via flotation and spectrophotometric determination of Co(II) in several natural water, certified ore and pharmaceutical samples using oleic acid surfactant (HOL). At pH 6.5, PTHAC reacted with Co(II) to create a dark green (1:1) Co(II):PTHAC complex that was floated significantly using oleic acid (HOL) surfactant. The different experimental variable affecting the separation procedure e.g. pH, concentration of Co(II), HOL, PTHAC, temperature etc.…, were investigated. Co(II) had a linear range of (0.1-7.0) mgL-1. In the aqueous and scum layers, the molar absorptivities for the coloured complex are 0.14 × 104 and 0.16 × 105Lmol-1 cm-1, respectively. The LOD was 0.04 mgL-1, which is related to Sandell sensitivity of 3.7 × 10-3 µg cm-2 with a preconcentration factor of 200 and a RSD, % (n = 5) less than 4.2%. In addition, the mechanisms involved in the process of coordination of PTHAC with Cu(II), Co(II) and Ni(II) and the mechanism involved in the process of flotation of the PTHAC-Co(II) complex using HOL surfactant were elucidated.

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Spectral, Molecular Modeling, and Biological Activity Studies on New Schiff's Base of Acenaphthaquinone Transition Metal Complexes.

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