Design, spectral, thermal, DFT studies, antioxidant and molecular docking studies of pyrazole-based schiff base ligand and its metal (II) complexes

Herein, new Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) complexes incorporating 4-{[(2-hydroxyphenyl)imino]methyl}phenyl 4-methylbenzenesulfonate Schiffbase ligand (HL) were designed, synthesized, and characterized. The structure of the new compounds was elucidated based on spectroscopic techniques (nuclear magnetic resonance [NMR], ultraviolet-visible [UV-vis], infrared [IR], mass), magnetic, conductivity, thermal analysis (thermogravimetric analysis [TGA], differential thermal analysis [DTA]) measurements, in addition to complex stoichiometry determination using molar ratio and Job's methods. The new complexes showed an interesting structural variation: square-planar (in the case of NiL), tetrahedral (in the case of CuL), and octahedral (in the case of FeL 2 , CoL 2 , and ZnL 2 ). Furthermore, density functional theory (DFT) calculations were performed to obtain deep insights into the structural features, orbital interactions, and electronic chemical descriptors evaluation.Moreover, the anti-inflammatory behavior of the titled compounds was in vitro investigated. Interestingly, the ZnL 2 complex showed the highest activity, whereas the CuL complex showed the lowest activity compared with the other compounds. In order to ascertain the bioactivity of the present compounds, their efficacy was compared with previously reported compounds showing high activity. The anti-inflammatory activity was supported by molecular docking analysis against cyclooxygenase-2 (COX-2) enzyme (PDB ID: 5IKT), which confirms the bioactivity behavior. The obtained results indicated that the titled compounds could be promising anti-inflammatory candidates.

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New mononuclear Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) complexes incorporating 4‐{[(2 hydroxyphenyl)imino]methyl}phenyl‐4‐methylbenzenesulfonate (HL): Synthesis, characterization, theoretical, anti‐inflammatory, and molecular docking investigation

Elkanzi

Ali

Hrichi

et al. 2022

Applied Organom Chemis

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Synthesis, spectral characterization, electrochemical studies of pesticide and biological evaluation of transition metal complexes of azo dye derived from substituted phenyl pyrazole

Rao

Pari

Afroz³

et al. 2022

Journal of the Indian Chemical Society

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Metal complexes featuring a quinazoline schiff base ligand and glycine: synthesis, characterization, DFT and molecular docking analyses revealing their potent antibacterial, anti-helicobacter pylori, and Anti-COVID-19 activities

Mansour,

Abdelkarim,

El-Sherif

et al. 2024

BMC Chemistry

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Mixed ligand complexes of manganese(II), cobalt(II), copper(II), and cadmium(II)with an innovative Schiff base ligand denoted as (L1), 4-(2-((1E,2E)-1-(2-(p-tolyl)hydrazineylidene)propan-2-ylidene)hydrazineyl), served as the principal ligand, while glycine (L2) was employed as secondary ligand were successfully effectively characterized through a comprehensive set of analyses, including Elemental analysis, UV–Visible, FT-IR, Mass spectra, and conductometric measurements. Density functional theory (DFT) computations were executed to discern the enduring electronic arrangement, the energy gap, dipole moment and chemical hardness of the hybrid ligand assemblies. The proposed geometry for the complexes is a distorted octahedral structure. The antimicrobial efficacy of these compounds was assessed against a range of bacterial and fungal strains. Notably, these complexes exhibited promising antimicrobial activities, with the cadmium (II) complex demonstrating superior efficacy towards all tested organisms. These compounds were also examined for their antibiotic properties against H. pylori to explore their broader medical potential. The Schiff base ligand and its corresponding metal complexes displayed substantial potential as an antibiotic against H. pylori. Additionally, the antitumor potential of the synthesized complexes was assessed against MCF-7 (Breast carcinoma) cells—the Cu (II) complex demonstrated superior activity with the lowest IC50 value compared to cisplatin. Moreover, it exhibited reduced cytotoxicity towards normal cells (VERO cells) compared to cisplatin, establishing it as the most potent compound in the study. Furthermore, molecular docking was explored of the Schiff base ligand and its corresponding cadmium(II) complex. The analysis of the docking study yielded valuable structural insights that can be effectively utilized in conducting inhibition studies for example against COVID-19. This comprehensive study highlights these synthesized compounds' multifaceted applications and promising bioactive properties.

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Design, spectral, thermal, DFT studies, antioxidant and molecular docking studies of pyrazole-based schiff base ligand and its metal (II) complexes

Cited by 3 publications

References 21 publications

New mononuclear Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) complexes incorporating 4‐{[(2 hydroxyphenyl)imino]methyl}phenyl‐4‐methylbenzenesulfonate (HL): Synthesis, characterization, theoretical, anti‐inflammatory, and molecular docking investigation

New mononuclear Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) complexes incorporating 4‐{[(2 hydroxyphenyl)imino]methyl}phenyl‐4‐methylbenzenesulfonate (HL): Synthesis, characterization, theoretical, anti‐inflammatory, and molecular docking investigation

Synthesis, spectral characterization, electrochemical studies of pesticide and biological evaluation of transition metal complexes of azo dye derived from substituted phenyl pyrazole

Metal complexes featuring a quinazoline schiff base ligand and glycine: synthesis, characterization, DFT and molecular docking analyses revealing their potent antibacterial, anti-helicobacter pylori, and Anti-COVID-19 activities

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