Ligational behavior of a hydrazone ligand towards Co(II) ion: Synthesis, physicochemical characterization, antitumor, DFT and molecular docking studies

[Display omitted] •New binary and ternary cobalt(II) hyrdazone complexes were synthesized.•The complexes were characterized by analytical and spectral methods.•The molecular structures of the complexes were investigated by density functional theory (DFT).•Complexes showed anticancer action against E...

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Veröffentlicht in:Inorganic chemistry communications 2024-02, Vol.160, p.111888, Article 111888
Hauptverfasser: El-Inany, G.A., Seleem, H.S., El-Shetary, B.A., El-Shafiy, H.F., Nabeel, Asmaa I., Madyan, A., Shebl, Magdy
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Sprache:eng
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Zusammenfassung:[Display omitted] •New binary and ternary cobalt(II) hyrdazone complexes were synthesized.•The complexes were characterized by analytical and spectral methods.•The molecular structures of the complexes were investigated by density functional theory (DFT).•Complexes showed anticancer action against Ehrlich Ascites Carcinoma.•Molecular docking studies supported the biological action of the complexes. New cobaltous complexes of a hydrazone ligand (HQinAx) containing quinoline and alloxan nuclei were synthesized. The composition and structure of the produced Co(II)-HQinAx complexes were successfully determined using spectroscopic and analytical techniques. Molar conductivity tests showed the neutral characters of Co-HQinAx complexes. The results illustrated that HQinAx behaves as a neutral/mono-, bi- and tri-anionic bi-, tri- and penta-dentate chelating agent. The obtained complexes have octahedral and square-planar geometries. Thermodynamic parameters were effectively calculated after investigating the thermal decomposition patterns of Co-HQinAx complexes in relation to structure. Density functional theory (DFT) level at B3LYP/6-311G(d,p) and LanL2dz level was used to evaluate the molecular structural features of HQinAx and its Co(II) complexes. Co-HQinAx complexes showed an anticancer action against Ehrlich Ascites Carcinoma. A molecular docking investigation was performed to verify the recorded biological activity of the new compounds by determining how they interact with EFP inhibitor with CDK-2 (PDB ID: 3IG7).
ISSN:1387-7003
1879-0259
DOI:10.1016/j.inoche.2023.111888