Structural and bio-catalytic aspects of nano crystallite iron(<scp>iii</scp>) complexes containing triazole-based ligands

Al-Nashawy, Ali M.; Ramadan, Abd Ei-Motaleb; Shaban, Shaban Y.; Khalil, Saied M. E.; Abdel-Galeil, Mohamed M.; Al‐Harbi, Sami A.; Fathy, Ahmed

doi:10.1039/d2nj03856k

Cited by 6 publications

(6 citation statements)

References 60 publications

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“…Measurements of molar conductivity can be utilized as a means of proposing the structural formula of complexes. At room temperature, the molar conductance of the synthesized complex was measured in ethanol 10 −3 M. Tables 4 and 5 show that Ag(I) complex is a non‐electrolyte in the solvent a sit was reported in the literature [44,45] …”

Section: Resultsmentioning

confidence: 83%

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Synthesis, Characterization, in silico DFT, Molecular docking, ADMET Profiling Studies and Toxicity Predictions of Ag(I) Complex Derived from 4‐Aminoacetophenone

Kyhoiesh,

Hassan

2024

ChemistrySelect

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The reaction of the synthesized (E)‐1‐(4‐((2,4‐dihydroxy‐6‐methylphenyl)diazenyl)phenyl)ethan‐1‐one, (DMPDE) ligand with Ag(I) ion at room temperature resulted in the formation of the complex; [Ag(DMPDE)(H2O)2]. 1H NMR, 13C NMR, FTIR, UV‐Vis, mass spectra, elemental analyses, thermal analysis (TGA/DTA), and molar conductance measurements were done to elucidate the structure of synthetic compounds. The results revealed an interesting geometrical variation; tetrahedral for Ag(I) complex. FT‐IR spectra demonstrated that the ligand (DMPDE) under investigation behaves as a bidentate ligand (N,O) through the nitrogen atom of the azo group which is the farthest of the acetophenone moiety and oxygen phenolic for benzene moiety and forms a stable five‐membered chelating ring. The electronic structure, molecular electrostatic potential (MEP) and quantum chemical calculations of the newly synthesized compounds are investigated theoretically at the DFT/B3LYP level of theory. Additionally, the ligand (DMPDE) and Ag(I) complex were screened against the growth of pathogenic bacteria [Actinomycosis (G+), E. Escherichia Coli (G−)] and fungi (Penicillium spp.) compared with the reference antibiotics, Chloramphenicol and Nystatin. Furthermore, 1,1‐diphenyl‐2‐picrylhydrazyl (DPPH) was used to evaluate the antioxidant activities of the ligand and its complex, which showed they both possess significant antioxidant properties in comparison with L‐ascorbic acid (Vit. C) as standard. Based on docking studies, (DMPDE) and Ag(I) complex demonstrated a greater affinity for (PDB ID: 3T88), which corresponds to Escherichia coli protein (−6.7818 kcal/mol) and (−6.7928 kcal/mol), respectively. Interestingly, the most active Ag(I) complex inside the active site of cervical cancer receptor (PDB ID: 4XR8) demonstrated a higher binding energy (−6.2631 kcal/mol) than free ligand (−5.8561 kcal/mol). In silico, ADMET displayed that compounds obey the Lipinski rule and the “Veber's rule. Consequently, is likely to exhibit oral bioavailability with good LD50 and a safety profile that includes non‐cytotoxicity, non‐immunotoxicity, and non‐skin sensitization. Finally, the compounds synthesized showed significant anticancer activity in human cervical cancer cell lines HeLa and SiHa compared with positive controls (cisplatin) and normal human hepatic cells (WRL‐68). In the present study, all tested cancer cell lines showed promising activity against Ag(I) complex, whose IC50 value ranged from (61.02 to 71.09) μg/mL.

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Section: Resultsmentioning

confidence: 83%

“…At room temperature, the molar conductance of the synthesized complex was measured in ethanol 10 À 3 M. Tables 4 and 5 show that Ag(I) complex is a non-electrolyte in the solvent a sit was reported in the literature. [44,45]…”

Section: Molar Conductance Measurementsmentioning

confidence: 99%

Synthesis, Characterization, in silico DFT, Molecular docking, ADMET Profiling Studies and Toxicity Predictions of Ag(I) Complex Derived from 4‐Aminoacetophenone

Kyhoiesh,

Hassan

2024

ChemistrySelect

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“…For this reason, we resorted to the methodology of structural analysis of the metal complex by processing the X‐ray spectrum data of the powder using the computer program Expo 2014 with the Rietveld approach. This alternative approach to the structural analysis of metallic complexes has proven acceptable in several recent literatures 44–47 . Figure 7 shows the graphical representation of the good fitting between the theoretical and practical data based on Rietveld Refinement.…”

Section: Resultsmentioning

confidence: 91%

“…This alternative approach to the structural analysis of metallic complexes has proven acceptable in several recent literatures. [44][45][46][47] Figure 7 shows the graphical representation of the good fitting between the theoretical and practical data based on Rietveld Refinement.…”

Section: T a B L Ementioning

confidence: 99%

Azo naringenin‐based copper (II) complex as DNA binder: Synthesis, spectroscopic characterization, and diverse biological potentials

El‐Bindary,

Fathy

2024

Applied Organom Chemis

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A new copper (II) complex containing the mono basic ligand (HL) azo naringenin was synthesized and structurally characterized by analytical, magnetic, and various spectroscopic techniques. An octahedron geometry was proposed for the assigned molecular formula [Cu(L)(CH3COO)(OH2)2]. Processing of powder X‐ray diffraction data for the copper (II) complex in question by the Expo 2014 computer program confirmed the proposed structure inferred from the spectroscopic studies. The DNA binding ability of the free ligand and its copper (II) complex was tested, and the results obtained demonstrated the stronger DNA binding ability of the copper (II) complex over the azo naringenin ligand. The antioxidant potency of copper (II) complex was investigated via the DPPH free radical‐scavenging assay. The present azo naringenin ligand and its copper (II) complex have shown diverse biological potentials including antitumor, antifungal, and antibacterial activities.

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“…Nowadays computational chemistry approaches combined with X-ray diffraction structural analysis are reliable scientific techniques to determine the final optimal structure of transition metal complexes. [60][61][62][63][64] Accordingly, density functional theory (DFT) calculations were performed on the current violurate-based ruthenium(III) complex and the most specific structural analysis parameters obtained, e.g. bond lengths and bond angles, are given in Table 1.…”

Section: Electronic and Magnetic Studymentioning

confidence: 99%

Nano-crystallites of a ruthenium(iii) violurate complex: synthesis, characterization, PXRD and DFT structural analysis. DNA/HSA-binding, antiviral activity against COVID-19 and molecular docking study

Alhadhrami

2024

New J. Chem.

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Structural and bio-catalytic aspects of nano crystallite iron(iii) complexes containing triazole-based ligands

Abstract: Three triazole-based ligands and their iron(III) complexes have been synthesized and characterized by several physical and chemical techniques. Elemental and thermal analysis in addition to molar conductance measurements assigned the...

Cited by 6 publications

References 60 publications

Synthesis, Characterization, in silico DFT, Molecular docking, ADMET Profiling Studies and Toxicity Predictions of Ag(I) Complex Derived from 4‐Aminoacetophenone

Synthesis, Characterization, in silico DFT, Molecular docking, ADMET Profiling Studies and Toxicity Predictions of Ag(I) Complex Derived from 4‐Aminoacetophenone

Azo naringenin‐based copper (II) complex as DNA binder: Synthesis, spectroscopic characterization, and diverse biological potentials

Nano-crystallites of a ruthenium(iii) violurate complex: synthesis, characterization, PXRD and DFT structural analysis. DNA/HSA-binding, antiviral activity against COVID-19 and molecular docking study

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