Browsing by Author "Athmani Hamza"

Now showing 1 - 4 of 4
  • No Thumbnail Available
    Item
    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.
  • No Thumbnail Available
    Item
    Interactions interatomiques dans les composés à base d’éléments IVA, VA et VIA.
    (2019) Athmani Hamza
    Grâce à leurs propriétés remarquables, les composés hybrides organiques-inorganiques occupent une place très importante dans la vie quotidienne et couvrent plusieurs secteurs d’activité très variés tel que les produits cosmétiques, le domaine biomédical ou l’industrie. C'est pourquoi nous avons consacré notre travail à la synthèse et à la caractérisation structurale par diffraction des rayons X à basse température de nouveaux composés hybrides à base d’amines. L’objectif de cette thèse est d’étudier leurs propriétés physico-chimiques. La première partie de notre travail est dédiée à l’étude structurale de deux composés à base de mélamine (MeS et MeN) confirmant les différentes interactions par l’analyse de la surface Hirshfeld. Pour approfondir cette étude structurale, une étude de la densité électronique des deux composés est mise en œuvre. Dans la deuxième partie de cette thèse, nous avons synthétisé quatre nouveaux composés hybrides à base de chloroaniline (m-ClAP, m-ClAS, o-ClAS et o-ClAN), qui sont étudiés par diffraction des rayons X sur monocristaux. Des interprétations quantitatives et qualitatives ont été effectuées à l’aide d’analyses de la surface Hirshfeld englobant l’unité asymétrique des composés. Une étude des propriétés optiques non linéaire du composé o-ClAN qui cristallise dans un groupe d’espace non centrosymétrique a été aussi réalisée.
  • No Thumbnail Available
    Item
    Nonlinear optical organic–inorganic crystals: synthesis, structural analysis and verification of harmonic generation in tri-(o-chloroanilinium nitrate)
    (Acta Crystallogr, Sect.A: Found. Adv. 75, 107., 2019) Athmani Hamza
    The structural and nonlinear optical properties of a new anilinium hybrid crystal of chemical formula (C 6H 7NCl+ NO3-)3 have been investigated. The crystal structure was determined from single-crystal X-ray diffraction measurements performed at a temperature of 100 K which show that the compound crystallizes in a noncentrosymmetric space group (Pna21). The structural analysis was coupled with Hirshfeld surface analysis to evaluate the contribution of the different intermolecular interactions to the formation of supramolecular assemblies in the solid state that exhibit nonlinear optical features. This analysis reveals that the studied compound is characterized by a three-dimensional network of hydrogen bonds and the main contributions are provided by the O…H, C…H, H…H and Cl…H interactions, which alone represent 85% of the total contributions to the Hirshfeld surfaces. It is noteworthy that the halogen…H contributions are quite comparable with those of the H…H contacts. The nonlinear optical properties were investigated by nonlinear diffuse femtosecond-pulse reflectometry and the obtained results were compared with those of the reference material LiNbO3. The hybrid crystals exhibit notable second (SHG) and third (THG) harmonic generation which confirms its polarity is generated by the different intermolecular interactions. These measurements also highlight that the THG signal of the new anilinium compound normalized to its SHG counterpart is more pronounced than for LiNbO3.
  • No Thumbnail Available
    Item
    Structure and thermal analysis of amino acids
    (Acta Cryst. (2014), A70, C989, 2014) Athmani Hamza
    The twenty amino acids are chemical compounds having two functional groups (carboxyl:-COOH, amine:-NH2) and an asymmetric carbon (except glycine). They are amphoteric and can exist as zwitterion. Because of the reactivity of amino acids (esterification, amidation, N-alkylisation, N-arylation, protonation), and their conformation (aliphatic, aromatic) chemical, properties (acid, base, and / or hydroxylated, solubility), and physical properties (absorbance, NLO), our laboratory contribute to the study (synthesis and X ray single crystal structures) of new organic-inorganic hybrid compounds which allows to the development of materials with novel properties [1-3]. Our work is also based on the relationship between the thermal decomposition of amino acids and their chemical structures, dozens compounds were selected and the results of the DTA, TG and DTG thermal decomposition was performed by several methods. Diffraction results are used for the identification of degradation mechanisms of the chemical structure, the stability of the compound studied and the anticipation of possible syntheses of hybrid compounds.