Thiosemicarbazones-based Co(II), Ni(II), Cu(II) and Zn(II) complexes: synthesis, structural elucidation, biological activities and molecular docking

Rani, Manju; Devi, Jai; Kumar, Binesh

doi:10.1007/s11696-023-02917-x

Cited by 39 publications

(11 citation statements)

References 77 publications

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“…4. Further, the compounds (1-10) have high antiinflammation response in comparison with previously reported compounds as revealed by the comparative study of the previously published compounds [54][55][56] and synthesized compounds.…”

Section: Anti-inflammatory Activitymentioning

confidence: 79%

Inspecting the anti‐tuberculosis, antimicrobial, and anti‐inflammatory efficiency of newly synthesized Co (II), Ni (II), Cu (II) and Zn (II) complexes of hydrazone ligands: Characterization and computational studies

Kumar,

Devi,

Dubey

et al. 2023

Applied Organom Chemis

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In the current research, we have reported the synthesis of eight new Co (II), Ni (II), Cu (II) and Zn (II) metal complexes from aldehyde derivatives and 3,5‐dichlorobenzohydrazide‐based hydrazone ligands (HL1HL2) in an effort to identify a combating agent for infectious ailments. Further, numerous physical and spectral studies were carried out to characterize the compounds and the spectral analysis indicates octahedral geometry around central metal ions in the complexes. The anti‐tuberculosis (TB) activity indicates that the complexes (3–10) are highly active for TB ailment and Zn (II) complex (10) has double efficacy to control the TB dysfunction with MIC value (0.006 ± 0.001 μmol/mL) in comparison with streptomycin (0.010 ± 0.001 μmol/mL) while complexes (6), (8), and (9) are comparably active (0.013 ± 0.001–0.014 ± 0.002 μmol/mL MIC) to inhibit the TB malformation. The antimicrobial investigation affirmed that zinc complex (10) has higher efficacy to control the microbial ailments with 0.0064–0.0129 μmol/mL MIC value. The anti‐inflammatory activity also revealed that the complexes (3–10) are highly active for inflammation and the Zn complex (10) has comparable IC50 value (7.58 ± 0.02 μM) with diclofenac sodium to hinder the inflammation diseases. Furthermore, the computational techniques such as molecular docking, density functional theory, molecular electrostatic potential and absorption, distribution, metabolism, excretion and toxicity studies were conducted against highly active ligand (2) and its complexes (7–10) which advocates that the biological activity of the hydrazone ligands was increased on complexation and the complex (10) has higher potency to control infectious ailments that behave as effective infection inhibitor without any toxic effects. Hence, the present research gives a new insight for in vivo investigation.

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Section: Anti-inflammatory Activitymentioning

confidence: 79%

Inspecting the anti‐tuberculosis, antimicrobial, and anti‐inflammatory efficiency of newly synthesized Co (II), Ni (II), Cu (II) and Zn (II) complexes of hydrazone ligands: Characterization and computational studies

Kumar,

Devi,

Dubey

et al. 2023

Applied Organom Chemis

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“…Important interaction mechanisms involving H-donor, H-acceptor, pi-H, and ionic were shown to exist between the active sites of drugs and protein receptors. [82][83][84][85] The docking data corresponded with the experimental in vitro activity data of the HYQX ligand and its Ni (II) complexes (C1-C7), where the complexes (C3, C5, and C7) had the greatest in vitro activity, whereas the free ligand (HYQX) had the lowest in vitro activity. The complexes (C3, C5, and C7) also had the highest docking scores.…”

Section: Ligandmentioning

confidence: 53%

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

Applied Organom Chemis

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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.

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“…The increased effectiveness of this compound may be ascribed to the impact of substituents, such as OH, Cl, and the azomethine group, within its molecular structure. Additionally, the compound’s improved permeability properties and the intrinsic stability of the heterocyclic ring present in its structure contribute to its heightened potency …”

Section: Resultsmentioning

confidence: 99%

“…Additionally, the compound's improved permeability properties and the intrinsic stability of the heterocyclic ring present in its structure contribute to its heightened potency. 53…”

Section: Ft-ir Calculationsmentioning

confidence: 99%

Synthesis, Spectroscopic and Nonlinear Optical Properties, and Antimicrobial Activity of Cu(II), Co(II), and Ni(II) Complexes: Experimental and Theoretical Studies

Hussain,

Rubab,

Maryam

et al. 2023

ACS Omega

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Currently, we report the preparation of transition metal complexes Co(II), Ni(II), and Cu(II) of hydrazone Schiff base ligands, which are obtained by the condensation reaction of substituted salicylaldehyde and hydrazines. The synthesized hydrazone ligands and their metal complexes were characterized by spectroscopic methods such as Fourier transform infrared (FT-IR), UV–vis, nuclear magnetic resonance (1H NMR and C13 NMR), and mass spectrometry analyses. All of the quantum chemistry calculations were performed using DFT executed in the Gaussian 09 software package. The geometry was optimized by using the density functional theory (DFT) approximation at the B3LYP level with a basis set of 6-31G (d, p). There was excellent agreement between the FT-IR values obtained experimentally and those obtained theoretically for the test compounds. It is worth noting that none of the optimized geometries for any of the Schiff base and metal complexes had any eigenvalues that were negative, indicating that these geometries represent the true minimum feasible energy surfaces. We also analyzed the electrostatic potential of the molecule and NBO calculation at the same level of theory. Gauss View 6 was utilized for the file organization of the input data. Gauss View 6.0, Avogadro, and Chemcraft were used to determine the data. Additionally, synthesized compounds were screened for antimicrobial activity against Gram-negative bacteria (Salmonella typhi, Escherichia coli) and Gram-positive bacteria (Bacillus halodurans, Micrococcus luteus) and two fungal strains (Aspergillus flavus, Aspergillus niger). These research findings have established the potential of ligands and their metal complexes as antimicrobial agents. Additionally, the compounds demonstrated promising nonlinear optical (NLO) properties, with potential applications across a wide range of contemporary technologies.

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Thiosemicarbazones-based Co(II), Ni(II), Cu(II) and Zn(II) complexes: synthesis, structural elucidation, biological activities and molecular docking

Cited by 39 publications

References 77 publications

Inspecting the anti‐tuberculosis, antimicrobial, and anti‐inflammatory efficiency of newly synthesized Co (II), Ni (II), Cu (II) and Zn (II) complexes of hydrazone ligands: Characterization and computational studies

Inspecting the anti‐tuberculosis, antimicrobial, and anti‐inflammatory efficiency of newly synthesized Co (II), Ni (II), Cu (II) and Zn (II) complexes of hydrazone ligands: Characterization and computational studies

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

Synthesis, Spectroscopic and Nonlinear Optical Properties, and Antimicrobial Activity of Cu(II), Co(II), and Ni(II) Complexes: Experimental and Theoretical Studies

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