A new series of La(III), Er(III), and Yb(III) complexes were synthesized from ferrocenyl Schiff base ligands (2-(1-((8-aminonaphthalen-1-yl)imino)ethyl)cyclopenta-2,4-dien-1-yl) ...(cyclopenta-2,4-dien-1-yl)iron (L
1
) and (2-(1-((1-carboxyethyl)imino)ethyl) cyclopenta-2,4-dien-1-yl)(cyclopenta-2,4-dien-1-yl)iron (HL
2
). Complexes were designed, synthesized, and characterized using various spectroscopic techniques. Molar conductance data exposed that the complexes were electrolytes except La(III)-HL
2
complex, which was non-electrolyte. IR spectra denoted that Schiff bases were coordinated with transition metal ions in a bidentate manner, N,N donor sites with L
1
and N,O donor sites with HL
2
. All complexes were octahedral and prepared in a 1:1 molar ratio with the ligands. Thermal behavior of the complexes was studied. The in vitro antibacterial activities of these compounds were evaluated against eight bacterial species such as four Gram positive bacteria (Staphylococcus aureus, Bacillus cereus, Bacillus subtilis, Streptococcus faecalis), and four Gram negative bacteria (Escherichia coli, Pseudomonas aeruginosa, Neisseria gonorrhoeae, Salmonella typhimurium) and results displayed that title compounds are biologically active. Also, they were assessed for their anticancer activities against cell line MCF-7 for breast cancer. Finally, molecular docking studies were tested for all prepared compounds with two different COVID-19 receptors (7BZ5 and 7C8J), also, against 3HB5 receptor of breast cancer. Molecular docking has shown favorable interaction between the title compounds and three protein receptors.
This paper affords a manifestation of a novel tradition by which Comments on Inorganic Chemistry starts publishing original research content that, nonetheless, preserves the Journal's identity as a niche for a critical discussion of contemporary literature in inorganic chemistry; for previous manifestations, see Comments Inorg. Chem. 2020, 40, 277-303, and references cited in the abstract thereof.
UO2(II), Er (III), and La (III) complexes were prepared from new bis (amino triazole) Schiff base ligand. The ligand was synthesized by condensation of ...1,3‐bis(4‐amino‐5‐phenyl‐1,2,4‐triazol‐3‐ylsulfanyl)propane with benzaldehyde. The structure of the prepared compounds was confirmed by some spectroscopic tools such as 1H‐NMR, UV‐Vis, and IR, as well as molar conductance, mass spectrometry, elemental analysis, thermogravimetric analysis (TG), differential thermogravimetric (DTG), and differential thermal analysis (DTA) studies. The data revealed coordination of the complexes with tetradentate Schiff base. All complexes were octahedral. Computational studies for the prepared ligand by using DFT/B3LYP method were reported. The theoretical results described its bond lengths, angles, and dipole moment, and other parameters were calculated. The theoretical studies were supported the experimental data of the ligand and confirmed its successful preparation. Also, their antibacterial activities against four types of bacteria species (Pseudomonas aeruginosa, Escherichia coli, Bacillus subtilis, and Staphylococcus aureus) were investigated. The prepared complexes were biologically active compounds. The synthesized compounds were estimated for their anticancer activities against two cell lines (MCF‐7 and HepG2). The lowest IC50 values were 17.6 and 23 μM for uranyl complex against MCF‐7 and ligand against HepG2 cell lines, respectively, which make them very important materials as anticancer drugs in the future researches. Finally, molecular docking studies were checked up for all prepared compounds with different protein receptors (3HB5 and 2GYT) to confirm their anticancer activities data.
Preparation of new triazole Schiff base, preparation of La(III)/Er(III)/UO2(II) complexes, and MOE studies of the prepared compounds.
Metal organic frameworks (MOFs) are a class of porous materials characterized by robust linkages between organic ligands and metal ions. Metal-organic frameworks (MOFs) exhibit significant ...characteristics such as high porosity, extensive surface area, and exceptional chemical stability, provided the constituent components are meticulously selected. A metal-organic framework (MOF) containing lead and ligands derived from 4-aminobenzoic acid and 2-carboxybenzaldehyde has been synthesized using the sonochemical methodology. The crystals produced were subjected to various analytical techniques such as Fourier-transform infrared spectroscopy (FT-IR), Powder X-ray diffraction (PXRD), scanning electron microscopy (SEM), energy dispersive X-ray (EDX), Brunauer-Emmett-Teller (BET), and thermal analysis. The BET analysis yielded results indicating a surface area was found to be 1304.27 m
g
. The total pore volume was estimated as 2.13 cm
g
with an average pore size of 4.61 nm., rendering them highly advantageous for a diverse range of practical applications. The activity of the modified Pb-MOF electrode was employed toward water-splitting applications. The electrode reached the current density of 50 mA cm
at an overpotential of - 0.6 V (vs. RHE) for hydrogen evolution, and 50 mA cm
at an overpotential of 1.7 V (vs. RHE) for oxygen evolution.
The condensation of
o
-benzoyl benzoic acid and 4-aminoantipyrine resulted in the formation of novel Schiff base ligand (HL) with the IUPAC name 2-(((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1
H
...-pyrazol-4-yl)imino)(phenyl)methyl)benzoic acid. The synthesized Schiff base ligand and its complexes with M(II)/(III) transition elements (Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II)) were characterized by elemental, magnetic susceptibility, molar conductivity, spectroscopic (
1
H NMR, mass, UV–visible, FTIR, ESR), thermal and X-ray powder diffraction. The data showed that the complexes had composition of the MHL type. The diffused reflectance spectra, magnetic susceptibility and ESR spectral data of the complexes confirm an octahedral geometry around metal ions. The thermal analysis data revealed the decomposition of the complexes in three to five successive decomposition steps within the temperature range of 30–1000°C, and the activation thermodynamic parameters were reported. The molecular structures of the Schiff base ligand and its Mn(II) and Zn(II) metal complexes are optimized theoretically, and the quantum chemical parameters are calculated. In order to predict the binding between
o
-benzoyl benzoic acid, 4-aminoantipyrine and HL ligand with the
Escherichia coli
bacterial RNA (4p20) receptor, molecular docking was carried out. The in vitro antimicrobial screening of the newly synthesized compounds was tested against different bacterial and fungal organisms. The results showed that the metal complexes have biologically activity more than the new Schiff base ligand against the tested organisms. The Schiff base ligand and its complexes were also screened for their anticancer activity against breast cancer cell line (MCF7). The Mn(II), Cr(III) and Cd(II) complexes were found to have low IC
50
values which support the possibility of using them as cytotoxic agents and hence might become good anticancer agent in clinical trials.
The condensation of o-benzoyl benzoic acid and 4-aminoantipyrine resulted in the formation of novel Schiff base ligand (HL) with the IUPAC name ...2-(((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino)(phenyl)methyl)benzoic acid. The synthesized Schiff base ligand and its complexes with M(II)/(III) transition elements (Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II)) were characterized by elemental, magnetic susceptibility, molar conductivity, spectroscopic (.sup.1H NMR, mass, UV-visible, FTIR, ESR), thermal and X-ray powder diffraction. The data showed that the complexes had composition of the MHL type. The diffused reflectance spectra, magnetic susceptibility and ESR spectral data of the complexes confirm an octahedral geometry around metal ions. The thermal analysis data revealed the decomposition of the complexes in three to five successive decomposition steps within the temperature range of 30-1000°C, and the activation thermodynamic parameters were reported. The molecular structures of the Schiff base ligand and its Mn(II) and Zn(II) metal complexes are optimized theoretically, and the quantum chemical parameters are calculated. In order to predict the binding between o-benzoyl benzoic acid, 4-aminoantipyrine and HL ligand with the Escherichia coli bacterial RNA (4p20) receptor, molecular docking was carried out. The in vitro antimicrobial screening of the newly synthesized compounds was tested against different bacterial and fungal organisms. The results showed that the metal complexes have biologically activity more than the new Schiff base ligand against the tested organisms. The Schiff base ligand and its complexes were also screened for their anticancer activity against breast cancer cell line (MCF7). The Mn(II), Cr(III) and Cd(II) complexes were found to have low IC.sub.50 values which support the possibility of using them as cytotoxic agents and hence might become good anticancer agent in clinical trials.
Bioactive complexes La(L)(H2O)3ClCl2.2H2O (1), Er(L)(H2O)3ClCl2 (2), Yb(L)(H2O)2Cl2Cl.4H2O (3), Ru(L)(H2O)2Cl2Cl.H2O (4), and Ta(L)(H2O)Cl5 (5) have been prepared from 2‐acetylferrocene derivative ...Schiff base (L) and characterized with different spectroscopic tools. Infrared (IR) spectral data proved the action of the ligand as a neutral bidentate Schiff base, coordinating via N‐azomethine and N‐pyrazole. Ta(V)‐complex was eight‐coordinated complex, whereas others were six‐coordinated complexes. Molar conductance results showed that La(III) and Er(III) chelates were 1:2 electrolytes, Yb(III) and Ru(III) chelates were 1:1 electrolytes, and Ta(V) chelate was non‐electrolyte. Thermal behavior of all compounds was characterized by thermogravimetric analysis/differential thermogravimetric analysis (TG/DTG) curves with mass loss related to dehydration, coordination, and decomposition steps. Growth inhibitory effect and IC50 values of compounds toward MCF‐7 cancer cell line were measured, and the data revealed that all complexes showed higher anticancer activity than free ligand. The lowest IC50 value was 4.5 μg/mL for La(III) and Ru(III) complexes. Furthermore, almost complexes showed good activities against Escherichia coli, Pseudomonas aeruginosa, Bacillus subtilis, and Staphylococcus aureus species with inhibition zone diameter in the range of 10–15 mm/mg. While, they had no antifungal activities against Candida albicans and Aspergillus flavas species. Finally, the strong binding affinity of ligand and its complexes with different protein receptors was confirmed by MOE studies.
Preparation and characterization of new ferrocenyl La(III)/Er(III)/Yb(III)/Ru(III)/Ta(V) complexes using different tools. Investigation of their antibacterial, antifungal, and anticancer activities. Theoretical studies of the strong binding affinity of ligand and its complexes with different protein receptors by MOE studies.
Successful preparation of Schiff base 4‐(4‐aminophenoxy)‐N‐(1‐(pyridin‐2‐yl)ethylidene)aniline derived from refluxing of 4,4‐oxydianniline with 2‐acetylpyridine within 2 h in 1:1 molar ratio was ...performed. Different transition metal complexes were synthesized by reacting metal chlorides with the formed ligand in 1:1 molar ratio. Structural features of the complexes were obtained from different tools such as infrared (IR), 1H‐nuclear magnetic resonance (1H‐NMR), ultraviolet–visible (UV‐vis), molar conductivity, thermogravimetric (TG)/differential thermogravimetric (DTG), microanalysis, and mass spectrometry. All complexes had an octahedral structure and Schiff base acted as a neutral bidentate ligand that linked to metal centers via N‐azomethine and N‐pyridine atoms. Cr(III), Fe(III), and Ni(II) complexes were electrolytes while other complexes were nonelectrolytes. The molecular structure of Schiff base was optimized theoretically and its HOMO and LUMO energies were dictated by B3LYP/DFT calculations. The in vitro antibacterial activity versus some selected bacteria species showed that all prepared compounds were biologically active except Fe(III) complex against certain species and Co(II) complex had the highest biological activity values. Molecular docking was used to determine effective binding modes between ligand and its Co(L)(H2O)2Cl2·4H2O complex with active sites of 4WJ3, 4ME7, 4K3V, and 3T88 receptors. The strongest binding of Co(II) complex was with the 4ME7 receptor with lowest binding energy value −25.4 kcal mol−1. Schiff base as corrosion inhibitors for mild steel in 1.0‐M HCl had been investigated using electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PP), and electrochemical frequency modulation (EFM). The results showed that the inhibitor acts as a mixed‐type inhibitor. The inhibition efficiency increases with increasing inhibitor concentration to its maximum of 97.5% at 1 × 10−3 M solution. The adsorption model obeys the Langmuir isotherm, and Gibbs free energy was around −40 kJ/mol, indicating that it is spontaneously and chemically adsorbed on the surface. SEM/EDX results proved the sticking of a barrier film on the mild steel sample.
The Cr (III), Mn (II), Fe (III), Co (II), Ni (II), Cu (II) and Cd (II) complexes were prepared by reaction of its metal chlorides with new azo‐dye ligand (H2L). The ligand derived from ...4,4′‐oxydianiline and 2‐amino‐4‐chlorophenol was synthesized in a 1:2 molar ratio. The structure of the ligand and its metal complexes was investigated using different tools such as elemental analysis (C, H, N and M), molar conductivity, IR, UV–vis, 1H‐NMR, mass spectrometry and thermogravimetric and differential thermogravimetric studies. The data showed that the ligand acted as a N,N,O,O‐binegative tetradentate ligand. All metal complexes had a octahedral structure as depicted by spectral and elemental analyses. The conductivity data showed the electrolytic nature of the Cr (III) and Fe (III) complexes while the other complexes were nonelectrolytes. Thermal analysis studies showed the decomposition of the complexes in four to five steps with the weight loss of hydrated water in the first decomposition step followed by the coordinated water and ligand molecules. Biological activity was tested for the prepared compounds against four bacterial species (Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa) and against two fungal species (Aspergillus fumigatus and Candida albicans). Also, all complexes were screened for anticancer activities against a breast cancer (MCF‐7) cell line. The Co(L)(H2O)2 complex showed the lowest IC50 value. Molecular docking is a key tool in computer drug design. Therefore, investigation of protein receptors and ligand interaction plays a vital role in the design of structurally based drugs. As a result, docking studies were investigated for H2L ligand, Mn(L)(H2O)2 and Ni(L)(H2O)2 complexes with 5KBC, 3V7B and 4G9M receptors.
‐Azo dye ligand (H2L) and its metal complexes were prepared and characterized using different techniques.
‐Docking studies were investigated for H2L ligand, Mn(L)(H2O)2 and Ni(L)(H2O)2 complexes with 5KBC, 3V7B and 4G9M receptors.
‐The result of biological and anticancer activities of the ligand and its complexes was recorded.
The condensation of 2‐acetylferrocene with 4‐nitro‐1,2‐phenylenediamine in a 1:1 molar ratio, resulting in formation of a novel bi‐dentate organometallic Schiff base ligand (L), ...(2‐(1‐((2‐amino‐5‐nitrophenyl)imino)ethyl)cyclopenta‐2,4‐dien‐1‐yl)(cyclopenta‐2,4‐dien‐1‐yl)iron. Also, its Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes have been synthesized. The stoichiometric ratios of the prepared compounds were estimated using elemental analysis (C, H, N, M), molar conductivity, FT‐IR, UV‐Vis, 1H‐NMR, SEM and mass spectral analysis. Furthermore, their TG and DTG properties were studied. The geometrical structure of the complexes was found to be octahedral. From spectral analysis, the Schiff base coordinated to metal ions through the azomethine and amine groups. DFT‐based molecular orbital energy calculations of the synthesized ligand have been studied, in which the ligand was theoretically optimized. The Schiff base and its metal complexes have been screened for their antimicrobial activities against different bacterial and fungal species by using disc diffusion method. The anticancer activities of the ligand and its metal complexes have also been studied towards breast cancer (MCF‐7) and human normal melanocytes (HFB‐4) cell lines. Molecular docking was also used to identify the interaction between the Schiff base ligand and its Cd(II) complex with the active site of the receptors of breast cancer mutant oxidoreductase (PDB ID: 3HB5), crystal structure of Staphylococcus aureus (PDB ID: 3Q8U) and yeast‐specific serine/threonine protein phosphatase (PPZ1) of Candida albicans (PDB ID:5JPE).
Schiff base ligand derived from iron sandwich.
