Synthesis and intensive characterization for novel Zn(II), Pd(II), Cr(III) and VO(II)-Schiff base complexes; DNA-interaction, DFT, drug-likeness and molecular docking studies

Abu‐Dief, Ahmed M.; El‐Khatib, Rafat M.; Aljohani, Faizah S.; Alzahrani, Seraj Omar; Mahran, Asmaa; Khalifa, Mohamed E.; El‐Metwaly, Nashwa M.

doi:10.1016/j.molstruc.2021.130693

Cited by 101 publications

(35 citation statements)

References 56 publications

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“…For NMP-4 the presence of methoxy group in the absorption region at 3106.0 and 2976.5 cm −1 for asymmetric and symmetric stretching of CH 3 group, respectively, is closed to the reported region at 2830-2815 cm −1 [15]. The C-O-C stretching is in 1239.0 cm −1 , the reported region for ether group is 1300-1000 cm −1 [16][17][18]. Furthermore, the 585 cm −1 vibration of the O-C-C bending is according to the region 580-505 cm −1 for aromatic compounds with methoxy groups [15].…”

Section: Ir Characterizationmentioning

confidence: 82%

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Theoretical Study of the Structural Stability, Chemical Reactivity, and Protein Interaction for NMP Compounds as Modulators of the Endocannabinoid System

et al. 2022

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The cannabinoid receptors (CB1/CB2) and the T-type calcium channels are involved in disorders associated with both physiological pain and depressive behaviors. Valuable pharmacological species carbazole derivatives such as the NMP-4, NMP-7, and NMP-181 (Neuro Molecular Production) regulate both biological entities. In this work, DFT calculations were performed to characterize theoretically their structural and chemical reactivity properties using the BP86/cc-pVTZ level of theory. The molecular orbital contributions and the chemical reactivity analysis reveal that a major participation of the carbazole group is in the donor-acceptor interactions of the NMP compounds. The DFT analysis on the NMP compounds provides insights into the relevant functional groups involved during the ligand-receptor interactions. Molecular docking analysis is used to reveal possible sites of interaction of the NMP compounds with the Cav3.2 calcium channel. The interaction energy values and reported experimental evidence indicate that the site denominated as “Pore-blocking”, which is formed mainly by hydrophobic residues and the T586 residue, is a probable binding site for the NMP compounds.

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Section: Ir Characterizationmentioning

confidence: 82%

“…The asymmetric and symmetric C-H stretching for the piperidine group are 3039.3 and 2991.0 cm −1 for NMP-4, and 3039.3 and 2989.0 cm −1 for NMP-7. The reported value in literature for asymmetric C-H stretching is 3000-2800 cm −1 and for the symmetric C-H stretching is 2870-2850 cm −1 [15][16][17].…”

Section: Ir Characterizationmentioning

confidence: 99%

Theoretical Study of the Structural Stability, Chemical Reactivity, and Protein Interaction for NMP Compounds as Modulators of the Endocannabinoid System

et al. 2022

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“…The bands in the region of 590, 545 cm −1 , 491, and 503 cm −1 could be attributed to ν(M ← O) and ν(M ← N) vibrations in PDBSFe and CPBSFe chelates, respectively [ 25 , 26 ]. The presence of a coordinated nitrate group was confirmed by three nondegenerate modes at 1451, 1477 cm −1 (NO 2 ) asy , 1366, 1369 cm −1 (NO 2 ) sy , and 820, 816 cm −1 (NO) in both PDBSFe and CPBSFe chelates, respectively [ 28 , 29 ].…”

Section: Resultsmentioning

confidence: 99%

“…Serial dilutions of PDBS and CPBS imine ligands and their Fe 3+ chelates (25, 50,100, 200, and 400 µM) were combined with an ethanolic solution containing 85 M DPPH radical. Each mixture was kept for 30 min at room temperature and the absorbance decrease was monitored at 518 nm using a UV-vis spectrophotometer [ 28 , 29 ]. A positive control applied was ascorbic acid, which was used in the same concentrations as the drugs.…”

Section: Methodsmentioning

confidence: 99%

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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

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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.

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The Development of Metal‐Based Antioxidants as Anticancer Agents

Nilewar,

Afroz,

Dunn

et al. 2023

Encyclopedia of Inorganic and Bioinorganic Chemistry

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Cancer continues to be a worldwide challenge for therapeutic design. Metal complexes have played a strong role as anticancer agents and they continue to be explored thanks to their versatility and success to date. Recent studies have shown that delivery of an antioxidant concomitant to chemotherapy enhances positive patient outcomes. While metal complexes with antioxidant activity are abundant, the number of studies of such compounds with anticancer activity is low. As a result of this and other studies, dual‐acting antioxidant and anticancer agents are gaining interest. Examples of these studies are presented focusing on the coordination chemistry, anticancer results, and antioxidant mechanisms for complexes reported since 2015.

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Synthesis and intensive characterization for novel Zn(II), Pd(II), Cr(III) and VO(II)-Schiff base complexes; DNA-interaction, DFT, drug-likeness and molecular docking studies

Cited by 101 publications

References 56 publications

Theoretical Study of the Structural Stability, Chemical Reactivity, and Protein Interaction for NMP Compounds as Modulators of the Endocannabinoid System

Theoretical Study of the Structural Stability, Chemical Reactivity, and Protein Interaction for NMP Compounds as Modulators of the Endocannabinoid System

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

The Development of Metal‐Based Antioxidants as Anticancer Agents

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