Search

The medication bromhexine (BHX) is well‐known for its unique properties and therapeutic advantages, with prospective uses in the prevention and treatment of cancer growth and bacterial infections. The current research describes the synthesis of a unique series of mixed ligand complexes of Cr(III), Fe(III), Ni(II), Mn(II), Cu(II), Co(II), Zn(II), and Cd(II) produced from BHX (1ry ligand) and 1,10‐phenanthroline (Phen; 2ry ligand) and distinguished by spectral. The two ligands' potential for coordination with metal ions has been suggested in view of chemical analysis and spectral (1H‐nuclear magnetic resonance, ultraviolet–visible, and mass spectrometry) and thermal studies. BHX and Phen are neutrally bidentately coupled to the metal ions, according to infrared spectral study. The general formula of [M(BHX)(Phen)(H2O)n.Clm] was suggested using the molar conductivity, elemental analyses, and thermal information of the complexes that were produced. Where M = Fe(III) (n = y = 2, m = 0, and x = 3), Co(II) (n = x = 2, m = 0, and y = 3), Ni(II) (n = x = 2, m = 0, and y = 6), and Cd(II) (n = x = y = 2 and m = 0) with an octahedral geometry was proposed. Thermal analyses revealed that the complexes lost anionic part and organic ligands in continual changes after first losing water molecules of hydration. Compared with their parent BHX ligand, the mixed ligand complexes demonstrated promising microbiological activities against a variety of bacterial species, including Gram‐positive bacteria (Bacillus subtilis and Staphylococcus aureus) and Gram‐negative bacteria (Escherichia coli and Pseudomonas aeruginosa). According to the results, mixed ligand complexes are more efficient than the parent BHX and Phen ligands. The complexes moderately inhibit the development of the MCF‐7 antibreast cancer cell line. The chemistry of the linking energy, H‐bond, and hydrophobic interactions of the BHX ligand and its mixed Cu(II) complex with Phen are revealed by molecular docking investigations with the crystal structure of S. aureus nucleoside (PDB: 3Q8U) and human prostate‐specific antigen (PDB: 3QUM). [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]

• 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]

An azo derivative was synthesized by coupling diazotized 2,6‐diaminopyridine with p‐dimethyl amino benzaldehyde and this new ligand formed a series of metal complexes with Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) salts. These complexes were characterized on the basis of elemental analyses, molar conductance, infrared spectroscopy, UV–Vis, 1H NMR, mass spectrometry, electronic spectra, magnetic susceptibility and ESR spectral studies, conductivity measurements, thermogravimetric analyses (TG‐DTG). The molecular and electronic structure of the azo ligand was optimized theoretically and the quantum chemical parameters were calculated. The ligand and its metal complexes were subjected to X‐ray powder diffraction study. The thermal stability of the ligand and its metal complexes was examined by thermogravimetry. The ligand and its complexes were tested for their in vitro antimicrobial activity, some of the complexes showed good antimicrobial activities against some selected bacterial and fungal strains. Anticancer activity of the ligand and its metal complexes are evaluated against human cancer (MCF‐7 cells viability). Molecular docking was used to predict the binding between azo ligand and the receptors of nucleoside diphosphate kinase of Staphylococcus aureus (3Q8U) and (3HB5) which is breast cancer mutant oxidoreductase. The docking study provided useful structural information for inhibition studies. [ABSTRACT FROM AUTHOR]

A new azo dye with N3O2 donor set of atoms has been synthesized via of 2,6-diaminopyridine with p-methoxybenzaldehyde. The molecular and electronic structure of the azo dye ligand (L) was optimized theoretically and the quantum chemical parameters were calculated. Molecular docking was used to predict the binding between L and the receptors of breast cancer mutant 3hb5-oxidoreductase, crystal structure of Escherichia coli (3 T88) and crystal structure of Staphylococcus aureus (3q8u). The newly synthesized L was used for complex formation with Cr(III), Mn(II), Fe(III), Co.(II), Ni(II), Cu(II), Zn(II) and Cd(II) ions. The nature of bonding and the stoichiometry of L and its mononuclear complexes were deduced from elemental analyses, spectroscopic, magnetic susceptibility, molar conductance, and conductivity measurements, thermogravimetric analyses and powder X-ray diffraction. Elemental analysis data show that the complexes have composition of ML type with an octahedral geometry for all the complexes. The activation thermodynamic parameters were calculated. The prepared azo dye and its metal complexes were tested against various Gram-positive and Gram-negative bacteria and a fungus. Most complexes exhibit antibacterial and antifungal activities against these organisms. Anticancer evaluation studies against standard breast cancer cell line were performed using various concentrations. The activity index was calculated. Copyright © 2016 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

As a part of systematic investigation of biologically active compound, m-phenylene diamine, new azo dye ligand was synthesized by diazotization of m-phenylene diamine and coupled with coupling compound, p-methoxy benzaldehyde. A new series of Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes derived from this azo dye ligand (L) were synthesized. The structures of the ligand and metal complexes were confirmed by elemental analysis, spectroscopic studies (IR, UV-Vis, H NMR, mass spectrometry, electronic spectra, magnetic susceptibility and ESR), conductivity measurements, thermogravimetric analyses (TG-DTG) and X-ray powder diffraction. The molar conductance measurements of the complexes in DMF determine electrolytic nature of the complexes. On the basis of elemental and thermal analyses, magnetic moment, electronic and ESR spectral studies, an octahedral geometry was assigned for metal complexes. XRD data reflect that azo dye ligand and its Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) complexes are amorphous while Cd(II) complex is crystalline. Also, the newly synthesized azo dye ligand, in comparison with metal complexes, is screened for its antimicrobial and anticancer activity against breast cancer cell line (MCF7). The results showed that Mn(II), Ni(II) and Zn(II) metal complexes have higher anti-breast cancer activity than free ligand. [ABSTRACT FROM AUTHOR]

Levofloxacin and 4‐aminoantipyrine undergo a condensation process to synthesize a novel Schiff base ligand (L). Metal complexes containing Co(II), Cu(II), Cd(II), Mn(II), Zn(II), Cr(III), Ni(II), and Fe(III) metal ions are prepared using this Schiff base ligand. The new ligand and its complexes are characterized by elemental analyses, Fourier transform infrared, mass spectrometry, ultraviolet–visible, magnetic moment, 1H‐NMR, molar conductivity, and powder X‐ray diffraction, and further thermogravimetric analysis (TG, DTA) verifies their thermal stability. The metal to ligand ratio is 1:1, according to the analytical results. Spectroscopic methods reveal that metal complexes are expected to have an octahedral geometry and demonstrate a neutral tridentate ligand behavior. It also becomes apparent from the molar conductivity values that all metal complexes are electrolytic in nature except zinc(II) and cadmium(II) complexes which are non‐electrolytes. Moreover, the bioactivity of the compounds are investigated. The antibacterial activity is investigated in relation to various Gram‐positive and Gram‐negative bacteria. The results give good indication for higher activity of the prepared compounds than the standard antibiotic drug. Also, the antioxidant activity of the newly prepared ligand and its complexes has been investigated via 2,2‐diphenyl‐1‐picrylhydrazyle (DPPH) free radical scavenging assay. The findings show that Schiff base complexes exhibit good antioxidant activity. Finally, theoretical density functional theory using density functional theory/B3LYP method and molecular docking studies with two receptors of 3T88 and 3Q8U are calculated for the investigated compounds. [ABSTRACT FROM AUTHOR]

[Display omitted] • A novel d-block metal complexes of M(II)/(III) ions using bromohexine (BHX) as primary ligand and glycine (GLY) as secondary ligand were prepared. • Molecular docking studies of Co(II) complex showed highest binding ability and the minimum biding energy. • The results of biological activity assay suggested the CoII) complex exhibited the highest activity index. A novel d-block metal complexes of M(II)/(III) ions using bromhexine (BHX) as primary ligand and glycine (GLY) as secondary ligand were synthesized and characterized. The structures of these complexes were confirmed by different spectroscopic tools. From the molar conductivity, elemental analyses and thermal analysis data of the synthesized complexes, general formula of [M(BHX)(Gly)(H 2 O) 2 ] X Cl·yH 2 O, (where M = Cr(III), x = y = 2; Mn(II), Co(II), Ni(II), Cu(II) and Zn(II), x = 1, y = 0; Cd(II), x = 1, y = 2) and [Fe(BHX)(Gly)(H 2 O)Cl]Cl with an octahedral structure were proposed. The octahedral geometry was supported by the magnetic moment and diffuse solid reflectance spectra measurements. The IR spectra pointed out that BHX ligand coordinated in neutral bidentate mode to the metal ions while Gly coordinated in mono negative bidentate mode. Conductivity measurements revealed that the ternary complexes were electrolytes. The complexes were tested against a variety of pathogenic bacterial strains and shown to have effective antibacterial capabilities when compared to bromhexine, suggesting that they could be useful models for the development of effective antibiotic drug molecules. In addition, the ligands were tested for anticancer activity against the MCF-7 breast cancer cell line, and the results revealed that the metal complexes were more active than the parent BHX free ligand. The BHX ligand and Co(II) complex were molecular docked to a variety of potential biological targets, including the receptors of Staphylococcus aureus crystal structure (PDB ID: 4K3V) and the receptors of breast cancer mutant oxidoreductase (PDB ID: 3HB5). [ABSTRACT FROM AUTHOR]