Bivalent transition metal complexes of 3-(2-(4-(dimethylamino)benzylidene)hydrazinyl)-3-oxo-N-(thiazol-2-yl)propanamide: Structural, spectral, DFT, ion-flotation and biological studies

El-Sayed

2017

Series of Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes were prepared with tetradentate Schiff base ligand derived by condensation of 2‐aminophenol with dibenzoylmethane. The novel Schiff base H2L (2–2′‐((1Z,1Z’)‐(1,3‐diphenyl propane‐1,3 diylidene) bis (azanylylidene) diphenol) and its binary metal complexes were characterized by physicochemical procedures i.e. elemental analysis, FT‐IR, UV–Vis, thermal analyses (TGA/DTG), mass spectrometry, magnetic susceptibility and conductometric measurements. On the basis of these studies, an octahedral geometry for all these complexes was proposed expect Ni(II) complex which had tetrahedral geometry. Molar conductivity values revealed that the complexes were electrolytes except Mn(II), Zn(II) and Cd(II) complexes were non electrolytes. The ligand bound to the metal ions via two azomethine N and two phenolic OH as indicated from the IR and 1H NMR spectral study. The molecular and electronic structures of H2L and its zinc complex were optimized theoretically and the quantum chemical parameters were calculated. The antimicrobial activity against a number of bacterial organisms as Streptococcus pneumonia, Bacillus Subtilis, Pseudomonas aeruginosa and Escherichia coli and fungi as Aspergillus fumigates, Syncephalastrum racemosum, Geotricum candidum and Candida albicans by disk diffusion method were screened for the Schiff base and its complexes. The Cd(II) complex has potent antimicrobial activity. Anticancer activity of the Schiff base ligand and its metal complexes were evaluated in human cancer (MCF‐7 cells viability). The Cr(III) complex exhibited higher activity than other complexes and ligand. Molecular docking was used to predict the binding between Schiff base ligand (H2L) and its Zn(II) complex and the receptors of RNA of amikacin antibiotic (4P20) and human‐DNA‐Topo I complex (1SC7). The docking study provided useful structural information for inhibition studies.

Section: Resultsmentioning

confidence: 98%

Coordination compounds of some transition metal ions with new Schiff base ligand derived from dibenzoyl methane. Structural characterization, thermal behavior, molecular structure, antimicrobial, anticancer activity and molecular docking studies

El-Sayed

2017

“…The calculated charge values for N17 and O42 are −0.303 and −0.093, respectively, indicating electron transfer from these atoms to the metal center. Furthermore this charge transfer from donor atoms to metal center causes the calculated value to decrease to 0.013 against a formal charge of +3 for iron ions …”

Section: Resultsmentioning

confidence: 76%

Construction and characterization of nano iron complex ionophore for electrochemical determination of Fe(III) in pure and various real water samples

Ali

2019

Electrochemical methods represent an important class of widely used techniques for the detection of metal ions. The unique chemical and physical properties of nanoparticles make them extremely suitable for designing new and improved sensing devices, especially electrochemical sensors and biosensors. This study focused on the synthesis of a nano-Fe(III)-Sud complex and its characterization using various spectroscopic and analytical tools, optimized using the density functional theory method, screened for antibacterial activity and evaluated for possible binding to DNA using molecular docking study. Proceeding from the collected information, nano-Fe(III)-Sud was used further for constructing carbon paste and screen-printed ion-selective electrodes. The proposed sensors were successfully applied for the determination of Fe(III) ions in various real and environmental water samples. Some texture analyses of the electrode surface were conducted using atomic force microscopy. At optimum values of various conditions, the proposed electrodes responded towards Fe(III) ions linearly in the range 2.5 × 10 −9 -1 × 10 −2 and 1.0 × 10 −8 -1 × 10 −2 M with slope of 19.73 ± 0.82 and 18.57 ± 0.32 mV decade −1 of Fe(III) ion concentration and detection limit of 2.5 × 10 −9 and 1.0 × 10 −8 M for Fe(III)-Sud-SPE (electrode I) and Fe(III)-Sud-CPE (electrode II), respectively. The electrode response is independent of pH in the range 2.0-7.0 and 2.5-7.0, with a fast response time (4 and 7 s) at 25°C for electrode I and electrode II, respectively.Moreover, the electrodes also showed high selectivity and long lifetime (more than 6 and 3 months for electrode I and electrode II, respectively). The electrodes showed good selectivity for Fe(III) ions among a wide variety of metal ions. The results obtained compared well with those obtained using atomic absorption spectrometry.

“…The regions over the rings were neutral and it was represented by green color. These sites gave information about the regions that can be considered as a site of electrophilic attack by the metal ions during complextion process …”

Section: Resultsmentioning

confidence: 99%

“…This was due to the electronegative atoms such as oxygen and nitrogen attached to carbon atoms. Mulliken method was used for predicting the suitable sites of coordination to the metal ions present in Schiff base HL ligand, which was also estimated from MEP analysis …”

Section: Resultsmentioning

confidence: 99%

Synthesis, physicochemical characterization, geometric structure and molecular docking of new biologically active ferrocene based Schiff base ligand with transition metal ions

2017

Physicochemical studies were performed to study new ferrocene based Schiff base ligand (HL), (Z)-(4-(1-((2-carboxycyclohexa-2,4-dien-1-yl)imino)ethyl) [bis(η 5 cyclopenta-1,3-dien-1 yl)]iron with some transition metal ions to form a series of ferrocenyl derivatives bearing transition metal complexes of the type [M(L)Cl(H 2 O) 3 ] (M = Ni(II), Cu(II)), [M(L)Cl(H 2 O) 3 ]nH 2 O (M = Mn(II) (n = 1), Co(II) (n = 1), Zn(II) (n = 2) and Cd(II) (n = 3)) and [M(L)Cl(H 2 O) 3 ]Cl.nH 2 O(M = Cr(III) (n = 2) and Fe(III) (n = 1)). The new ligand and metal ion complexes have been prepared and characterized by IR, UV-Vis, 1 H-NMR, TG/DTA, elemental analysis and mass spectrometry. The TGA/DTG analysis revealed that the ferrocene precursors decompose spontaneously to form iron(II) oxide. The molecular and electronic structure of the ligand (HL) was optimized theoretically and the quantum chemical parameters were calculated. The molecular structure with a variety of functionalities can be used to investigate the coordination sites and the total charge density around each atom. DFT-based molecular orbital energy calculations of the new ligand have been also studied. All of the complexes were screened against a panel of Gram (+) bacteria: Streptococcus pneumoniae and Bacillis subtilis, Gram (−) bacteria: Pseudomonas aeruginosa and Escherichia coli and panel of fungi: Aspergillus fumigatu, Syncephalastrum racemosum, Geotricum candidum and Candida albicans. Anticancer activity screening for the tested compounds using 4 different concentrations of HL ligand against human tumor cells of breast cancer cell line MCF-7 were obtained. Molecular docking was used to predict the binding between HL ligand and human-DNA-Topo I complex (PDB ID: 1SC7), the receptors of breast cancer mutant oxidoreductase (PDB ID: 3HB5), crystal structure of Escherichia coli (PDB ID: 3T88), to identify the binding mode and the crucial functional groups interacting with the three proteins.