Novel palladium (II) complexes with iminocoumarin ligands: Synthesis, characterisation, electrochemical behaviour, DFT calculations and biological activities, ADMET study and molecular docking

Kerflani, Asma; Larbi, Karima Si; Rabahi, Amal; Bouchoucha, Afaf; Zaater, Sihem; Terrachet-Bouaziz, Souhila

doi:10.1016/j.ica.2021.120659

Cited by 24 publications

(10 citation statements)

References 63 publications

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“…The HOMO (E HOMO ) and LUMO (E LUMO ) energies for the ligands and complexes provide information about energy distribution and energetic behavior. The negative magnitude of E HOMO and E LUMO establishes the stability of compounds [ 81 ].…”

Section: Resultsmentioning

confidence: 99%

“…Thus, the HOMO orbital acts as an electron density donor while LUMO as an acceptor, and the energy gap, E HOMO-LUMO , characterizes the capacity of this intramolecular charge transfer, which is favored when the gap is lower. However, greater stability of the molecule and thus less reactivity in reactions has been related to high energy gap values [ 81 ].…”

Section: Resultsmentioning

confidence: 99%

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Antioxidant and Anticancer Potential of the New Cu(II) Complexes Bearing Imine-Phenolate Ligands with Pendant Amine N-Donor Groups

et al. 2023

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Cu(II) complexes bearing NNO-donor Schiff base ligands (2a, b) have been synthesized and characterized. The single crystal X-ray analysis of the 2a complex revealed that a mononuclear and a dinuclear complex co-crystallize in the solid state. The electronic structures of the complexes are optimized by Density Functional Theory (DFT) calculations. The monomeric nature of 2a and 2b species is maintained in solution. Antioxidant activities of the ligands (1a, b) and Cu(II) complexes (2a, b) were determined by in vitro assays such as 1,1-diphenyl-2-picrylhydrazyl free radicals (DPPH.) and 2,2′-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) radicals (ABTS+). Our results demonstrated that 2a showed better antioxidant activity. MTT assays were performed to assess the toxicity of ligands and Cu(II) complexes in V79 cells. The antiproliferative activity of compounds was tested against two human tumor cell lines: MCF-7 (breast adenocarcinoma) and SW620 (colorectal carcinoma) and on MRC-5 (normal lung fibroblast). All compounds showed high cytotoxicity in the all-cell lines but showed no selectivity for tumor cell lines. Antiproliferative activity by clonogenic assay 2b showed a more significant inhibitory effect on the MCF-7 cell lines than on MRC-5. DNA damage for the 2b compound at 10 µM concentration was about three times higher in MCF-7 cells than in MRC-5 cells.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Antioxidant and Anticancer Potential of the New Cu(II) Complexes Bearing Imine-Phenolate Ligands with Pendant Amine N-Donor Groups

et al. 2023

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“…The lower the energy gap, the more reactive the system is and the less stable it is. [41] Based on Table 1 and Figure 3, the CrLMB complex validated higher reactivity (ΔE = 2.53 eV) over the FeLMB complex (ΔE = 2.67 eV) in gas phase. Electronic transition between FMOs is explained in Figure 3, for CrLMB and FeLMB; it is appeared that both HOMO and LUMO orbitals localized mostly on the coordinated ligand-metal sites, and this is an indication about the significant effect of FMO energies on the interaction of metal-ligand sites.…”

Section: Frontier Molecular Orbitals (Fmos) and Reactivity Trendmentioning

confidence: 88%

New Benzimidazole‐Based Fe (III) and Cr (III) Complexes: Characterization, Bioactivity Screening, and Theoretical Implementations Using DFT and Molecular Docking Analysis

Elkanzi

Ali

Albqmi

et al. 2022

Applied Organom Chemis

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Two new Fe (III) and Cr (III) complexes had been synthesized and structurally characterized. The new complexes were based on 2‐methyl‐benzimidazole (MB) and salicylic acid (H2L). Elemental analyses, Fourier transform infrared spectroscopy, UV‐–Vis, mass spectra, conductivity, magnetic, and thermal measurements were used to formulate the compounds structures. The results revealed octahedral geometry for both of Fe (III) and Cr (III) complexes. Structure elucidation of these complexes was also supported by density functional theory (DFT) along with optimized geometrical parameters. Natural bond orbital analysis and molecular electrostatic potential were also investigated. Electronic absorption spectra were theoretically performed using the time‐dependent TD‐DFT/B3LYP in gas phase and acetonitrtile as a solvent. Furthermore, the bio‐mimicking activity as antimicrobial and anti‐inflammatory activity of the understudy compounds was in vitro screened. The results showed that the Fe (III) and Cr (III) complexes exhibited higher pathogenic action than the free ligands. Molecular docking investigation against 3T88 (E. Coli) and 5IKT (Cyclooxygenase‐2) was carried out to provide deep insights into their role in inhibiting the growth of pathogenic microbes.

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“…In addition, it is easy to pass through the BBB, inhibiting various CYP metabolic enzymes to act as β-glycoprotein substrates, and ultimately has drug-like properties as adopted by such as Lipinski, Ghose, Egan, and Muegge. This rule does not violate the test [64].…”

Section: Swiss Adme Studymentioning

confidence: 94%

Preparation, spectroscopic analysis, and biological assessment of heteroleptic Zr(II) and Pd(II) complexes from Otc/Sal mixed ligands

Dev

Sahu

Chaudhary

et al. 2023

J. Nepal Chem. Soc.

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The two new novel heteroleptic complexes of the type [M(II)L1.L2] (M= Zr(II) & Pd(II), L1= oxytetracycline (Otc), and L2=salicylaldehyde (Sal)) have been synthesized and analyzed by physical measurements such as CHN, pH, and conductivity. The conductivity data revealed the electrolytic nature of Pd(II)Otc/Sal and the non-electrolytic nature of the Zr(II)Otc/Sal metal complex of mixed ligand. The structural characterizations of the metal complex were approved by spectroscopic analysis methods, such as IR, 1H & 13C-NMR, UV/ Visible, and ESI-MS studies. Thermal analysis (TGA/DTA) determines the thermal and kinetic stabilities of the metal complexes using a popular Coats-Redfern equation through which the activation parameters can be calculated easily. SEM can determine the surface morphology of metal complexes. The selected bond lengths, bond angles, final optimized energy, and geometry of complexes were obtained by running an optimization task in the 3D molecular modeling software program via Chem 3D Pro. 12.0.2. The final geometrical energy was found to be 921.7712 for Zr(II)Otc/Sal and 914.6006 Kcal/mol for Pd(II)Otc/Sal complexes. Based on the above study, Zr(II)Otc/Sal complex has tetrahedral geometry and the Pd(II)Otc/Sal complex has square planar geometry. The complexes were tested in vitro for antibacterial susceptibility study against various strains of clinical pathogenic bacteria such as Staphylococcus aureus (Gram-positive), Proteus mirabilis, and Escherichia coli (Gram-negative). For the antibacterial study, the Kirby-Bauer paper disc diffusion technique is applied by using 50, 25, and 12.5 μg/μL concentrations of the metal complex. Good antibacterial sensitivity was found against all tested pathogens in all synthesized complexes.

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Novel palladium (II) complexes with iminocoumarin ligands: Synthesis, characterisation, electrochemical behaviour, DFT calculations and biological activities, ADMET study and molecular docking

Cited by 24 publications

References 63 publications

Antioxidant and Anticancer Potential of the New Cu(II) Complexes Bearing Imine-Phenolate Ligands with Pendant Amine N-Donor Groups

Antioxidant and Anticancer Potential of the New Cu(II) Complexes Bearing Imine-Phenolate Ligands with Pendant Amine N-Donor Groups

New Benzimidazole‐Based Fe (III) and Cr (III) Complexes: Characterization, Bioactivity Screening, and Theoretical Implementations Using DFT and Molecular Docking Analysis

Preparation, spectroscopic analysis, and biological assessment of heteroleptic Zr(II) and Pd(II) complexes from Otc/Sal mixed ligands

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