Divalent cobalt, copper and zinc complexes of (2Z,2′Z)-2,2′-(oxalylbis(hydrazin-2-yl-1-ylidene))dipropionic acid (H4OPA): Synthesis, characterization, computational, conductometric titration and biological potency

New binary and mixed‐ligand nickel (II) chelates of a hyrdazone ligand (HYQX) carrying alloxan and quinoline moieties were synthesized. Spectroscopic and analytical techniques were effectively used for identifying the composition and structure of the prepared nickel (II) HYQX chelates. The neutral nature of Ni‐HYQX complexes was demonstrated by molar conductivity studies, and magnetic moment values revealed octahedral geometry. The results demonstrated that HYQX behaves as a monoanionic di‐/tridentate chelating agent in all complexes, except nitrato C2 and acetato C4 complexes, which are bi‐ and tri‐nuclear complexes, respectively, with a unique mode of coordination. The thermal decomposition patterns of Ni‐HYQX complexes were investigated in relation to structure, and thermodynamic parameters were successfully calculated. The molecular structural features of HYQX and its Ni (II) chelates were investigated based on density functional theory (DFT) level at B3LYP/6‐311G(d,p) and LanL2dz level. Ni‐HYQX complexes were found to have anticancer action against Ehrlich Ascites Carcinoma. A molecular docking investigation was conducted to determine in what way the title compounds connect to the CDK‐5 inhibitor‐crystal structure of the inhibitor EFP with CDK‐2 (PDB ID: 3IG7) in order to verify their biological activity.

Section: Introductionmentioning

confidence: 99%

Structural versatility in nickel (II) complexes of a hydrazone ligand based on alloxan: Preparation, spectroscopic, DFT, anticancer, and molecular docking studies

El‐Inany,

Seleem,

El‐Shafiy

et al. 2024

Preparation, physicochemical, anticancer, and theoretical studies of mono‐ and bi‐nuclear Ni(II), Co(II), and Cd(II) complexes containing chromone moiety

Shebl,

Adly,

Abdelrhman

et al. 2024

Reactions of a chromone‐based hydrazone (SalHFC; HL) with Ni(II), Co(II), and Cd(II) ions yielded new solid chelates with the general formula [M(L)X].nZ, M = Ni(II), Co(II) and Cd(II), X = NO3− or OAc−, n = 0.5–2, Z = H2O or EtOH for complexes 1, 3, 4, 6, 7, 8 and [M2(L)(OAc)3X].0.5EtOH.nH2O, M = Ni(II) and Co(II), X = H2O or EtOH, n = 1 or zero for complexes 2 and 5. The synthesized chelates have been successfully characterized by means of different analytical and spectroscopic tools. SalHFC performs as a monoanionic tridentate in all chelates except chelate 2 and 5 (monoanionic tetradentate). Molar conductivity measurements demonstrated a non‐electrolytic manner of all chelates. Nickel(II) and cobalt(II)‐SalHFC chelates displayed tetrahedral geometries whereas cadmium(II) chelates (7 and 8) were octahedral. TG was employed to inspect the thermal degradation patterns of SalHFC‐complexes, and the Coats‐Redfern equations were employed to estimate the kinetic parameters of the thermal degradation steps. Density functional theory (DFT) level implementation in the Gaussian 09 program at B3LYP/6‐311G(d,p) level was efficaciously used to predict the molecular structural properties of SalHFC and its chelates and the theoretical data and experimental findings were then integrated. SalHFC and its chelates displayed anticancer action against the HepG2 cell line and the results were verified by molecular docking studies.

Novel Mononuclear Cu(II), Ni(II), and Co(II) Complexes of Coumarinyl‐Pyrazolyl‐Thiazole Thiosemicarbazone: Synthesis, Characterization, and Biological Evaluation

Shebl,

Ali,

Assiri

2024

Cu(II), Ni(II), and Co(II) acetates reacted with a thiosemicarbazone ligand (CPPTSC; HL) to produce novel solid complexes with the general formula [M(L)(H2O)m]·nH2O, m = 2 or nil, n = 1 or nil, M = Cu(II), Ni(II), and Co(II). Several analytical and spectroscopic techniques have been efficiently used to characterize the synthesized chelates. The investigated CPPTSC ligand functions as a monoanionic tridentate in all chelates. Measurements of molar conductivity showed that all chelates behaved in a non‐electrolytic manner. In contrast to nickel‐CPPTSC and cobalt‐CPPTSC complexes, which showed tetrahedral geometries, the copper‐CPPTSC complex showed a distorted octahedral geometry. The thermal decomposition behaviors of CPPTSC complexes were examined using TG. To assess the molecular structural characteristics of CPPTSC and its complexes, density functional theory (DFT) was applied at the B3LYP/6‐311G(d,p) and LanL2dz levels. The antiproliferative properties of CPPTSC and its chelates against two human cancer cell lines, HepG‐2 (hepatic) and MCF‐7 (breast), were evaluated. The Cu‐CPPTSC and Ni‐CPPTSC complexes displayed the superior IC50 values compared with doxorubicin, suggesting a potentially improved therapeutic index. The bioactive Cu‐CPPTSC and Ni‐CPPTSC complexes markedly increased the late apoptosis of all studied tumor cells. The Cu‐CPPTSC and Ni‐CPPTSC complexes showed great cell cycle arrest in the G2 phase and moderate cell cycle arrest in the S phase. The discovered Cu‐CPPTSC and Ni‐CPPTSC complexes were then subjected to a molecular docking experiment and displayed good interactions with CDK‐2 receptor.