Synthesis, structural elucidation, DFT calculation, biological studies and DNA interaction of some aryl hydrazone Cr3+, Fe3+, and Cu2+ chelates

Abu‐Dief, Ahmed M.; El‐Khatib, Rafat M.; Aljohani, Faizah S.; AL-Abdulkarim, Hessah A.; Alzahrani, Seraj Omar; El-Sarrag, Gehad; Ismael, Mohamed

doi:10.1016/j.compbiolchem.2022.107643

Cited by 83 publications

(35 citation statements)

References 45 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The IR spectrum of ST shows three bands of high absorbance, peaking at 995 cm −1 , 1115 cm −1 and 1161 cm −1 , which are in the vicinity of those reported by K. Khairan et al at 993 cm −1 , 1109 cm −1 and 1156 cm −1 [ 23 ]. The IR bands at 1652 cm −1 and 3400 cm −1 are associated with the bending vibration of H 2 O molecules in ST [ 24 , 25 , 26 , 27 ]. The IR bands of AZA and the three ST-reacted AZA samples are shown in Table 1 .…”

Section: Resultsmentioning

confidence: 99%

Photodegradation of Azathioprine in the Presence of Sodium Thiosulfate

Toulbe

Smaranda

Negrilă

et al. 2022

IJMS

View full text Add to dashboard Cite

The effect of sodium thiosulfate (ST) on the photodegradation of azathioprine (AZA) was analyzed by UV-VIS spectroscopy, photoluminescence (PL), FTIR spectroscopy, Raman scattering, X-ray photoelectron (XPS) spectroscopy, thermogravimetry (TG) and mass spectrometry (MS). The PL studies highlighted that as the ST concentration increased from 25 wt.% to 75 wt.% in the AZA:ST mixture, the emission band of AZA gradual downshifted to 553, 542 and 530 nm. The photodegradation process of AZA:ST induced: (i) the emergence of a new band in the 320–400 nm range in the UV-VIS spectra of AZA and (ii) a change in the intensity ratio of the photoluminescence excitation (PLE) bands in the 280–335 and 335–430 nm spectral ranges. These changes suggest the emergence of new compounds during the photo-oxidation reaction of AZA with ST. The invoked photodegradation compounds were confirmed by studies of the Raman scattering, the FTIR spectroscopy and XPS spectroscopy through: (i) the downshift of the IR band of AZA from 1336 cm−1 to 1331 cm−1, attributed to N-C-N deformation in the purine ring; (ii) the change in the intensity ratio of the Raman lines peaking at 1305 cm−1 and 1330 cm−1 from 3.45 to 4.57, as the weight of ST in the AZA:ST mixture mass increased; and (iii) the emergence of a new band in the XPS O1s spectrum peaking at 531 eV, which was associated with the C=O bond. Through correlated studies of TG-MS, the main key fragments of ST-reacted AZA are reported.

show abstract

Section: Resultsmentioning

confidence: 99%

Photodegradation of Azathioprine in the Presence of Sodium Thiosulfate

Toulbe

Smaranda

Negrilă

et al. 2022

IJMS

View full text Add to dashboard Cite

show abstract

“…To study the optimum geometry of the ligands and complexes, DFT calculations were performed using the Gaussian 09 program at B3LYP/6‐311G++(dp) for all atoms except Fe at B3LYP/LANL2DZ level of theory for their complexes. [ 40 ]…”

Section: Methodsmentioning

confidence: 99%

Targeted synthesis of two iron(III) tetradentate dibasic chelating Schiff base complexes toward inhibition of acidic induced steel corrosion: Empirical and DFT insights

El‐Lateef

Mohamad

Shehata

et al. 2022

Applied Organom Chemis

View full text Add to dashboard Cite

Two new azomethine chelates for Fe 3+ ions were prepared from two dibasic tetradentate chelating imine ligands. The studied Schiff base ligands were 2,2 0 -((1E,1 0 E)-((4-nitro-1,2-phenylene)bis(azanylylidene))bis(methanylylidene))bis (4-bromophenol) (NABS) and 2,2 0 -((1E,1 0 E)-((4,5-dimethyl-1,2-phenylene)bis (azanylylidene))bis(methanylylidene))bis(4-bromophenol) (MABS). Alternative spectral and physicochemical tools such as Fourier transform infrared spectroscopy (FTIR), C 13 NMR, 1 H NMR, and CHN analyses, thermogravimetric analysis (TGA), molecular electronic spectra, and magnetic susceptibility measurements were applied to inspect the structural composition of the compounds under investigation. In addition, the DFT approach was used to optimize the geometry of all compounds in order to get ideal structures and important characteristics. The synthesized compounds examined as an anticorrosive films of C-steel in acidic chloride medium utilizing theoretical and electrochemical studies such electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), and potentiodynamic anodic polarization curve (PAP) approaches. The inhibition efficiency augmented with the increasing of the inhibitor dose. The prepared Schiff bases and their iron complexes exhibited protection capacity around 96.8% in the presence of 0.5 mmol L À1 . PDP outcomes approve the additive molecules act as mixed inhibitors. The Langmuir model is followed by Schiff bases and their iron complexes as it is contains both chemical and physical adsorption on the metal interface. The surface morphology of the substrate (in blank and inhibited systems) was scanned using field-emission scanning electron microscopy (FESEM). A good agreement among experimental techniques and corresponding density functional theory (DFT) results was found, which confirmed the purity of the studied compounds and suggested octahedral geometry around Fe(III) ions in both MABSFe and NABSFe complexes.

show abstract

“…Metallosalens are bioinorganic and medicinal coordination molecules having a wide range of applications in bioinorganic and medicinal chemistry, including enzyme mimics, sensing, bioimaging, and medicine [ 9 , 10 ]. Imine metal chelates, in particular, are powerful physiologically active compounds with antibacterial, antifungal, antitumor, and anti-inflammatory properties [ 11 , 12 , 13 ]. Among all imines, ‘salen-type’ imines are possibly the most prevalent.…”

Section: Introductionmentioning

confidence: 99%

Fabrication, DFT Calculation, and Molecular Docking of Two Fe(III) Imine Chelates as Anti-COVID-19 and Pharmaceutical Drug Candidate

El‐Lateef

Khalaf

Shehata

et al. 2022

IJMS

View full text Add to dashboard Cite

Two tetradentate dibasic chelating Schiff base iron (III) chelates were prepared from the reaction of 2,2′-((1E,1′E)-(1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(4-bromophenol) (PDBS) and 2,2′-((1E,1′E)-((4-chloro-1,2-phenylene)bis(azanylylidene))-bis(methanylylidene))bis(4-bromophenol) (CPBS) with Fe3+ ions. The prepared complexes were fully characterized with spectral and physicochemical tools such as IR, NMR, CHN analysis, TGA, UV-visible spectra, and magnetic moment measurements. Moreover, geometry optimizations for the synthesized ligands and complexes were conducted using the Gaussian09 program through the DFT approach, to find the best structures and key parameters. The prepared compounds were tested as antimicrobial agents against selected strains of bacteria and fungi. The results suggests that the CPBSFe complex has the highest activity, which is close to the reference. An MTT assay was used to screen the newly synthesized compounds against a variety of cell lines, including colon cancer cells, hepatic cellular carcinoma cells, and breast carcinoma cells. The results are expressed by IC50 value, in which the 48 µg/mL value of the CPBSFe complex indicates its success as a potential anticancer agent. The antioxidant behavior of the two imine chelates was studied by DPPH assay. All the tested imine complexes show potent antioxidant activity compared to the standard Vitamin C. Furthermore, the in vitro assay and the mechanism of binding and interaction efficiency of the tested samples with the receptor of COVID-19 core protease viral protein (PDB ID: 6lu7) and the receptor of Gram-negative bacteria (Escherichia coli, PDB ID: 1fj4) were investigated using molecular docking experiments.

show abstract

Synthesis, structural elucidation, DFT calculation, biological studies and DNA interaction of some aryl hydrazone Cr3+, Fe3+, and Cu2+ chelates

Cited by 83 publications

References 45 publications

Photodegradation of Azathioprine in the Presence of Sodium Thiosulfate

Photodegradation of Azathioprine in the Presence of Sodium Thiosulfate

Targeted synthesis of two iron(III) tetradentate dibasic chelating Schiff base complexes toward inhibition of acidic induced steel corrosion: Empirical and DFT insights

Fabrication, DFT Calculation, and Molecular Docking of Two Fe(III) Imine Chelates as Anti-COVID-19 and Pharmaceutical Drug Candidate

Contact Info

Product

Resources

About