Browsing by Author "Brahim El Bali"

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    Dual inhibition of S. aureus TyrRS and S. aureus gyrase by two 4-amino-4′-acetyldiphenyl sulfide-based Schiff bases: Structural features, DFT study, Hirshfeld surface analysis and molecular docking
    (Inorganic Chemistry Communications 143 (2022) 109779, 2022) Soumia Kadri; Amani Direm; Athmani Hamza; Brahim El Bali; Cemal Parlak; Rabihe Hebbachi
    Two 4-amino-4′ -acetyldiphenyl sulfide-based Schiff bases, namely 1-[4-({4-[(E)-(2hydroxynaphthalen-1-yl) methylideneamino]phenyl}sulfanyl)-phenyl]ethanone (I) and (E)-1-[4-({4-[(4methoxybenzylidene)amino] phenyl}-sulfanyl)phenyl]ethan-1-one (II) were structurally studied. They crystallize respectively in the monoclinic Cc and the triclinic P1 space groups, with the respective cell parameters: [10.695(3) Å, 44.458(14) Å, 4.4437(11) Å, 99.004(9)°] and [5.7708(2) Å, 8.0867(3) Å, 19.6929(8) Å, 81.844(2)◦, 86.664(3)◦, 85.662(3)◦]. The asymmetric units of (I) and (II) are composed of one molecule and two crystallographically independent molecules, respectively. Their molecular structures were optimized by the density functional theory and correlated correspondingly to the crystal structures. Moreover, the IR vibration modes were assigned to the calculate wavenumbers, the Mulliken atomic charges obtained and the frontier molecular orbitals evaluated. The hydrogen bonding and the non-classical intermolecular interactions within the two frameworks were investigated using Hirshfeld surface analysis which indicated the presence of C–H…H–C, C–H⋅⋅⋅π, C–H⋅⋅⋅O, C–H⋅⋅⋅N, C–H⋅⋅⋅S and π⋅⋅⋅lp interactions as well as π⋅⋅⋅π stacking. Additionally, in order to understand the interacting binding sites of the two molecules with the bacterial S. aureus protein receptors, the studied compounds were in silico eval- uated by molecular docking against tyrosyl-tRNA synthetase 1JIJ and topoisomerase II DNA gyrase 2XCT en- zymes. The results revealed consequently potent antimicrobial efficacy through the formed hydrogen bonds, hydrophobic contacts, π-cation interactions and π…π stacking.
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    Experimental and computational studies of di-μ-chlorido-bis[chlorido(1,10-phenanthroline-K2N,N′)nickel(II)] NiCl2(H2O)(C12N2H8): Crystal structure, quantitative analysis of the intermolecular interactions and electronic properties
    (Brahim El Bali, 2020-11-03) Brahim El Bali
    NiCl2(H2O)(C12N2H8) was synthesized in solution and its structure was studied by single-crystal X-ray diffraction. It crystallizes in the monoclinic system (S. G.: P21/n), Z = 4, with the cell parameters (A, ˚ °): a = 12.6640(5), b = 6.8322(3), c = 14.2054(5) and β = 93.569(3). The final residual factors of the refined structure model R/Rω were 0.031/0.082 for 2156 independent reflexions and 172 parameters. The crystal structure is described in terms of Ni2Cl4(H2O)2(Phen)2 dimmers interacting through weak intermolecular O–H…Cl Hydrogen bonds. The 2D fingerprint plots, built using the Hirshfeld surface analysis, helped analyzing and quantifying all the intermolecular contacts and revealed the main intermolecular interactions around the title complex. The computational investigation was undertaken at M06–2X/6– 31G(d)(LANL2DZ) level by using Gaussian.