Browsing by Author "Bouchoucha, Afaf"

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    Coordination of new palladium (II) complexes with derived furopyran-3,4‑dione ligands: Synthesis, characterization, redox behaviour, DFT, antimicrobial activity, molecular docking and ADMET studies
    (Elsevier, 2022) Fahima Dechouk, Lamia; Bouchoucha, Afaf; Abdi, Yamina; Si Larbi, Karima; Bouzaheur, Amal; Terrachet-Bouaziz, Souhila
    The synthesis, characterization, theoretical study, electrochemical behaviour and biological activity of new series of Pd (II) complexes were reported with 6-methyl-2-(phenyl(p-tolylamino)methyl)-4H-furo[3,2-c]pyran-3,4(2H)-dione derived ligands. [MLCl2] is the proposed general formula of complexes. The synthesized complexes were prepared and experimentally characterized by elemental analysis, SEM-EDX, FTIR, 1HNMR, UV-Visible spectroscopy, magnetic measurement, conductivity and thermal analysis. FTIR spectroscopy has revealed the coordination mode of complexes through nitrogen and oxygen atoms. The Density Functional Theory calculation was applied to optimize the geometric structure of complexes, whereas Orbital Molecular Frontiers calculations allowed to define their stability. The experimental electronic spectra and magnetic measurement results approved a square planar geometry for all complexes. These results correlate with theoretical calculations. The electrochemical behaviour of ligands and complexes were determined by cyclic voltammetry, which reveal different redox processes of Pd (II) couples for the three complexes. The antimicrobial activity of all compounds was evaluated against different micro-organisms using agar disc-diffusion method. Most of compounds exhibit a remarkable inhibition against standard yeasts and S. aureus Gram positive bacteria. The ADMET study was carried out to predict pharmacokinetic and toxicity of synthesised compounds. Molecular Docking of HL3 and Pd-HL3 against S. aureus was applied in order to study their molecular interactions
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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
    (2022) Kerflani, Asma; Si Larbi, Karima; Rabahi, Amal; Bouchoucha, Afaf; Zaater, Sihem; Terrachet-Bouaziz, Souhila
    New Palladium (II) complexes with a series of iminocoumarin derivatives have been synthesized and charac- terized by analytical analysis, spectral methods, magnetic measurements and thermal studies. The experimental results indicated that the Pd(II) complexes are coordinated to the bidentate iminocoumarin derivatives with a distorted square planar geometry. The DFT calculations were performed in order to optimize the geometric structures, to calculate structural parameters and to explain the chemical reactivity of the synthesized com- pounds. Electrochemical behaviour of the synthesized compounds was studied by cyclic voltammetry. The antioxidant activity of free ligands and their Pd(II) complexes have been evaluated using the DPPH method. The antimicrobial activity was also evaluated in Vitro against two Gram-negative (E. coli, Klebsiella pneumonia), two gram-positive (Staphylococcus aureus, Enterococcus faecalis) and three fungal strains (Candida albicans, Candida tropicalis and Aspergillus niger) using the agar-diffusion method. The ADMET study was also accomplished in order to predict pharmacokinetic and toxicity of the synthesized compounds. Finaly, and in order to study the molecular interaction of the ligand L3 and its corresponding Pd(II) complex with the microbial enzymes; Docking studies were employed