Design, preparation, physicochemical characterization, structural conformational, biological evaluation, and DNA interaction for some new benzimidazole complexes

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Four novel Pd (II), Cu (II), VO (II), and Ag(I) complexes were prepared from benzimidazole ligand through bidentate chelating mode. Alternative spectral and analytical tools were applied to elucidate their structural and molecular formulae. This study was extended to investigate stability and stoichiometry of complexes in solution, using standard methods. In addition, the best atomic distribution within structural forms was obtained via the density functional theory (DFT) method. This computational study fed us with significant physical characteristics for differentiation. Also, DFT/time‐dependent DFT computations were performed applying (B3LYP/6‐311++G[d,p]/aug‐cc‐pVTZ/aug‐cc‐pVTZ‐PP) level in order to investigate the electronic behavior of the compounds. These results demonstrated good agreement with the experimental data. Computational data discriminate Pd (II) complex by some physical features, which may be promising in the catalytic field. This complex was selected to play a catalytic function to synthesize 3‐methyl‐4‐phenyl‐4,9‐dihydro‐1H‐pyrazolo[3,4‐d][1,2,4]triazolo[1,5‐a]pyrimidine derivatives using microwave irradiation in a one‐pot reaction. The catalyst was selected for this application based on the history of Pd (II) complexes and the properties expected theoretically. A condensation reaction for 3‐methyl‐5‐pyrazolone, aromatic aldehyde, and 5‐aminotetrazole was carried out under mild reaction conditions by microwave irradiation. All reaction conditions were optimized among those variable Lewis acid catalysts in comparison with our new complexes. DOBPAPd catalyst displayed superiority in overall trials with high yield, short time, and green conditions (solvent H2O/EtOH). Also, the recovery of hetero catalyst was succeeded and reused by the same efficiency up to five times after that the efficiency was reduced. The mechanism of action was proposed based on the ability of Pd (II) for adding extra‐bonds over z‐axis and supported by theoretical aspects.

supporting

confidence: 87%

Section: Molecular Geometrymentioning

confidence: 97%

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Insights into microwave‐promoted synthesis of 3‐methyl‐4‐phenyl‐4,9‐dihydro‐1H‐pyrazolo[3,4‐d][1,2,4]triazolo[1,5‐a]pyrimidine derivatives catalyzed using new Pd (II),Cu (II),VO (II), and Ag(I) complexes as a heterogeneous catalyst and computational studies

Ali El‐Remaily,

Alzubi,

El‐Dabea

et al. 2024

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Development of new thiazole‐guanidine complexes as rapid and recoverable catalysts for the synthesis of 6‐piperidin‐dihydro‐thia‐hexaaza‐s‐indacene derivatives supported by DFT studies

El‐Remaily,

Elhady,

Alzubi

et al. 2024

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In this study, the focus was on synthesizing metal chelates of Fe(III), Ni(II), and Pd(II) using thiazole‐guanidine derivatives. Various spectral and analytical methods were employed to elucidate the structural characteristics and determine the molecular formulae of these metal chelates, including infrared (IR(, 1H‐NMR and 13C‐NMR, ultraviolet–visible (UV–vis), CHN, XRD data, mass spectrometry, thermal conduction, and measures of magnetism, were used to clarify the structures of these compounds. The optimized molecular structures have been scrutinized by the DFT method. Correlation between all spectroscopic methods and DFT calculation revealed an octahedral‐coordinating environment surrounding the Fe3+ ion, [Fe (BTG)2(NO3)2].NO3.2H2O and Ni2+, [Ni (BTG)2(NO3)2].H2O cation and distorted square planner surrounding Pd2+, [Pd (BTG) (COOCH3)2].2H2O cation. The examination of the stability and stoichiometry of complexes in solution using conventional techniques has been incorporated into the investigation's scope. Under mild reaction conditions, the green technique was employed to carry out a condensation reaction for aromatic aldehyde, rhodanine, pipredine, and 5‐aminotetrazol to generate derivatives of 6‐piperidin‐dihydro‐thia‐hexaaza‐s‐indacene derivatives. In comparison to our new complexes, all reaction conditions were optimized for those variable Lewis acid catalysts. In general, tests conducted under high yield, speedy, and environmentally friendly solvent (H2O/EtOH) conditions, the BTGPd catalyst showed superiority over others. Additionally, the hetero‐catalyst recovery proved successful and could be employed with the same efficiency up to six times before the efficiency started to decrease. The effectiveness of this catalytic procedure was validated through a thorough examination using density functional theory (DFT). The DFT analysis showcased the distinctive characteristics of this complex and proposed logical mechanisms that elucidated the crucial physical parameters responsible for the superior catalytic performance of the Pd(II) complex.

Fabrication, structural elucidation, and DFT calculation of some new hydrophilic metal chelates based onN N′‐(1‐methyl‐2‐oxoindolin‐3‐ylidene)benzohydrazide ligand: Pharmaceutical studies and molecular docking approach

Abu‐Dief,

Omran,

Feizi‐Dehnayebi

et al. 2024

Some novel FeIII, CuII, and PdII chelates incorporating N′‐(1‐methyl‐2‐oxoindolin‐3‐ylidene)benzohydrazide (MIBA) were fabricated. The tested compounds were investigated using thermogravimetric analysis (TGA), CHN, spectra analysis (IR, mass spectra, and NMR), melting point, magnetic moments, molar conductance, ultraviolet–visible spectroscopy, powder X‐ray diffraction, and computational studies. The conductance results showed that the tested FeIII, CuII, and PdII chelates are electrolytes. Magnetic and electronic spectra are applied to deduce the coordinating ability of the tested ligand, and the geometric structure of the studied chelates is found to be octahedral, distorted octahedral, and square planar for FeIII, CuII, and PdII chelates, respectively. The TGA study of these studied complexes displays that the hydrated H2O molecules, acetate, and nitrate are removed in the first and second degradation steps followed directly by degradation of the studied ligand leaving metal oxide as residue. The thermodynamic factors, like ΔS*, ΔH*, E*, A, and ΔG* are evaluated from the TGA curves and explained. The density functional theory (DFT)/B3LYP computation method was applied for the estimation of the molecular electrostatic potential (MEP; highest occupied molecular orbital [HOMO] and lowest unoccupied molecular orbital [LUMO]) energy for the studied compounds. In an in vitro study, the antimicrobial effects of the prepared compounds were screened on various strains of bacteria and fungi. It was found that tested compounds exposed a good biological efficacy through IC50 results close to reference drugs and antitumor potential against (MCF‐7, Hep‐G2, and HC‐T116) cell lines. The data obtained displayed that the studied chelates showed promising antitumor activity. The studied metal chelates were screened for in vitro antioxidant efficacy using DPPH assay. The studied compounds explained dynamic satisfying performance. Also, the crystal structures of breast cancer protein (PDB ID: 3HB5) and Escherichia coli (PDB ID: 2VF5) were performed by molecular docking simulation. Data of docking simulation suggestions are which tested compounds have biological behavior as well as have obvious benefit in the pharmaceutical business.