Search

Novel thiophene Schiff base ligand (L) was synthesized through the condensation of 2‐thiophene‐methylamine and 3‐formyl‐4‐methoxyphenylboronic acid. Transition metal complexes with the formulae [M(L)(H2O)2Cl]Cl2.xH2O (M = Er(III), x = 4 and La(III), x = 5) and [M(L)(H2O)Cl2]Cl.xH2O (M = Yb(III), x = 4 and Ru(III), x = 0) were synthesized. Different spectral and physicochemical methods were used to confirm and identify the stoichiometry, structure, and bonding style of transition metal chelates. The creation of 1:1 molar ratio (M:L) complexes was supported by elemental data. According to IR spectra, the thiophene Schiff base ligand (L) acted as a tridentate ligand that is neutrally coordinated by S‐thiophene, N‐azomethine, and o‐methoxy groups. All chelates formed in octahedral structures according to the findings data. Thermogravimetric analysis (TG and DTG) was employed to examine the heat decomposition of these compounds. DFT/B3LYP method, a molecular modeling methodology, is used to support the expected shape of the produced ligand. Chemical hardness and softness, HOMO and LUMO energy levels, electrophilic index, bond lengths, angles, dipole moment, electronegativity, and other factors were calculated. Against HepG‐2 cell line, the in vitro anticancer activity of all chelates and free ligands was evaluated. These synthesized compounds showed good effectiveness. Additionally, DPPH scavenging was used to assess antioxidant activity, with extremely positive results. Molecular docking with the hepatic protein receptor 3ELJ was used to confirm the anticancer results. Finally, the effectiveness of the current thiophene ligand's ability to block Al‐Si alloys in 1 M HCl solution was examined utilizing electrochemical methods. The high inhibition efficiency was obtained revealing the effectiveness of using this thiophene Schiff base ligand on an industrial scale. [ABSTRACT FROM AUTHOR]

Some novel imine metal chelates with Cr3+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+, and Cd2+ cations were produced from 2-acetylferrocene and 3-aminophenol. The new acetylferrocene azomethine ligand ((Z)-cyclopenta-1,3-dien-1-yl(2-(1-((3-hydroxyphenyl)imino)ethyl)cyclopenta-2,4-dien-1-yl)iron) and its metal ion chelates were constructed and elucidated using FT-IR, UV/Vis, 1HNMR, DTA/TGA, CHNClM studies, mass spectrometry and SEM analysis. According to the TGA/DTG investigation, the ferrocene moiety spontaneously disintegrates to liberate FeO. The morphology of the free acetylferrocene azomethine via SEM analysis was net-shaped with a size of 64.73 nm, which differed in Cd(II) complex to be a spongy shape with a size of 42.43 nm. The quantum chemical features of the azomethine ligand (HL) were computed, and its electronic and molecular structure was refined theoretically. The investigated acetylferrocene imine ligand behaves as bidinetate ligand towards the cations under study to form octahedral geometries in case of all complexes except in case of Zn2+ is tetrahedral. Various microorganisms were used to investigate the anti-pathogenic effects of the free acetylferrocene azomethine ligand and its metal chelates. Moreover, the prepared ligand and its metal complexes were tested for anticancer activity utilizing four different concentrations against the human breast cancer cell line (MCF7) and the normal melanocyte cell line (HBF4). Furthermore, the binding of 3-aminophenol, 2-acetylferrocene, HL, Mn2+, Cu2+, and Cd2+ metal chelates to the receptor of breast cancer mutant oxidoreductase was discovered using molecular docking (PDB ID: 3HB5). [ABSTRACT FROM AUTHOR]

The newly synthesized organometallic acetyl ferrocene imine ligand (HL) was obtained by the direct combination of 2-acetyl ferrocene with 2-aminothiophenol. The electronic and molecular structure of acetyl ferrocene imine ligand (HL) was refined theoretically and the chemical quantum factors were computed. Complexes of the acetyl ferrocene imine ligand with metal(II)/(III) ions (Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II)) were fabricated. They were inspected by thermal (DTG/TG), spectroscopic techniques (FT-IR, 1H NMR, mass, UV–Vis), molar conductivity, and CHNClM to explicate their structures. Studies using scanning electron microscope (SEM) were conducted on the free acetyl ferrocene imine ligand and its Cd(II) chelate to confirm their nano-structure. To collect an idea about the effect of metal ions on anti-pathogenic properties upon chelation, the newly synthesized acetyl ferrocene imine ligand and some of its metal chelates were tested against a variety of microorganisms, including Bacillus subtilis, Staphylococcus aureus, Salmonella typhimurium, Escherichia coli, Aspergillus fumigatus, and Candida albicans. The ligand and its metal chelate were tested for cytotoxic activity in human cancer (MCF-7 cell viability) and human melanocyte cell line HBF4. It was discovered that the Cd(II) chelate had the lowest IC50 of the three and thus had the prior activity. Molecular docking was utilized to investigate the interaction of acetyl ferrocene imine ligand (HL) with the receptors of the vascular endothelial growth factor receptor VEGFR (PDB ID: 1Y6a), human Topo IIA-bound G-segment DNA crystal structure (PDB ID: 2RGR), and Escherichia coli crystal structure (PDB ID: 3T88). [ABSTRACT FROM AUTHOR]

[Display omitted] • Development of some new tripodal metal chelates and their structural elucidation. • Geometry optimization for structural confirmation. • Biomedical applications against microbes and carcinoma cell lines. • Docking approach for biomedical applications inspection. Direct condensation of 2-acetylferrocene with tris(2-aminoethyl)amine resulted in a novel tripodal imine ligand (L). Treatment of the metals' chlorides (Fe3+, Cr3+, Co2+, Ni2+, Cu2+, Mn2+, Cd2+, and Zn2+) with equimolar ratio of the tripodal imine ligand led to cleaned production of the equivalent mononuclear complexes. They are well characterized by different physicochemical analyzing tools such as CHN, FT-IR as well as electronic spectroscopy, mass spectrometry and TGA analyses. Furthermore, scanning electron microscope (SEM) study for the tested ligand as well as Cd(II) chelate proved that it was nanosized. The stoichiometry of the prepared metal chelates in solution confirm M:L is 1:1 ratio. The DFT calculations demonstrated that all metal complexes possess octahedral geometry in accordance with the experimentally deduced geometry. The MEP surface indicated the reactive regions of the compounds for electrophilic and nucleophilic attack. HOMO-LUMO analysis implies charge transfer interaction during complex formation. Quantum chemical reactivity parameters showed that the complexes are stable and the decomposition process into constituent elements does not occur. Morover, anti-pathogenic and anticancer activities were studied against different bacterial, fungal strains and selected cancer cell lines. The metal chelates show potent anti-microbial and anti-cancer activity than its tripodal imine ligand. Furthermore, MOE-docking of the title ligand, Cu(II) as well as Cd(II) chelate was studied with crystal structure of the antimalarial drug Amediaquine (3AOU), colon cancer antigen10 (2HQ6), breast cancer (3HB5) and gastrointestinal cancer (4IJO). [ABSTRACT FROM AUTHOR]

• Synthesis of Schiff base derived from ofloxacin drug and 2-aminophenol. • Synthesis of 3d series metal complexes of the Schiff base ligand. • Characterization using different spectroscopic tools. • Theoretical studies (DFT and molecular docking). • Different applications (anticorrosion, antimicrobial and antioxidant). A new tridentate Schiff base ligand derived from ofloxacin (oflo) with 2-aminophenol was synthesized and a series of d-transition metal complexes were prepared. The ligand and its metal complexes were investigated using elemental, spectral, and thermal studies. The molecular and electronic structure of the free ligand and its Zn(II) complex were refined theoretically, and the chemical quantum parameters were computed. SEM studies were conducted on the free ligand and its Ni(II) chelate to confirm their nanostructure. The anti-corrosive performance of HL for mild steel (MS) was employed using electrochemical frequency modulation (EFM), potentiodynamic polarization (PP) and electrochemical impedance spectroscopy (EIS) and showed a significant efficiency as anticorrosion agent (89.71%). Molecular docking studies were carried out between the ligand and its [Zn(HL)(H 2 O)Cl 2 ] complex with active sites of 3T88, 3Q8U, and 3Q7K receptors and the complex showed the strongest binding with 3T88 receptor (-31.9 kcal mol−1). The antioxidant activity of the free ligand and its metal chelates had been carried out using the standard DPPH method and the free ligand showed the highest antioxidant activity (IC 50 = 10.52 µg/mL). The in vitro antibacterial activity showed that all prepared compounds were biologically active and Fe(III) complex has the highest inhibiting activity against Proteus Vulgaris Gram-negative bacteria. [Display omitted] [ABSTRACT FROM AUTHOR]

A new Schiff base derived from the condensation of 2‐acetylferrocene with l‐histidine was prepared and characterized using elemental analyses and spectroscopic methods. Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes of the Schiff base were prepared and characterized using various physicochemical methods such as elemental analysis, Fourier transform infrared and UV–visible spectroscopies, molar conductance, thermal analysis and scanning electron microscopy (SEM). Both ligand and complexes were investigated for their biological and anticancer activities. The elemental analyses showed that complexes were formed in a metal‐to‐ligand ratio of 1:1 stoichiometry. The spectral analyses proved that the ligand was tridentate and all complexes had an octahedral geometry, except the Zn(II) complex that was tetrahedral. SEM showed that the ligand and its Cd(II) complex were of nanometric structure. The molecular and electronic structure of the free ligand was optimized theoretically and the quantum chemical parameters were calculated. The molecular structure can be used to investigate the coordination sites and the total charge density around each atom. According to anticancer studies, Cd(II) complex was recommended to be used as anti‐breast cancer drug as it had very low IC50 (3.5 μg ml−1). Molecular docking was used to predict the binding between the free ligand and its Cd(II) complex and crystal structure of Staphylococcus aureus (PDB ID: 3Q8u), receptors of breast cancer mutant oxidoreductase (PDB ID: 3Hb5) and crystal structure of Escherichia coli (PDB ID: 3 T88) and to identify the binding mode and the crucial functional groups interacting with the three proteins. [ABSTRACT FROM AUTHOR]

A novel bidentate Schiff base ligand (L) and some d‐transition metal chelates (Cr (III), Mn (II), Fe (III), Co (II), Ni (II), Cu (II), Zn (II) and Cd (II)) were synthesized and characterized using various physicochemical and spectroscopic techniques like elemental analysis, IR, mass, UV–visible and thermal analysis. The spectroscopic data suggested that the parent Schiff base ligand coordinated to the metal ions through both imine nitrogen atoms. The molecular and electronic structure of the free ligand was optimized theoretically, and the quantum chemical parameters were calculated. The molecular structure can be used to investigate the coordination sites and the total charge density around each atom. The free ligand and its complexes were screened for their antimicrobial activities for various pathogenic bacteria and fungi. The anticancer activities of the free ligand, Cr (III), Mn (II) and Fe (III) complexes were screened against MCF‐7 cell line and found that Mn (II) complex has the lowest IC50 (15.90 μg/ml). Molecular docking was used to predict the binding between the free ligand with receptor of mutant human androgen (ARccr) derived from androgen‐independent prostate cancer (1GS4), crystal structure of yeast‐specific serine/threonine protein phosphatase (ppz1) of Candida Albicans (5JPE) and crystal structure of renal tumor suppressor protein, folliculin (3 V42) and to identify the binding mode and the crucial functional groups interacting with the three proteins. Highlights: Novel ferrocene‐based Schiff base ligand was prepared and its metal complexes.Many Physicochemical tools are used for characterization.The ligand is optimized theoretically using DFT calculations.Biological activity, anticancer activity and molecular docking studies are evaluated. [ABSTRACT FROM AUTHOR]