Papers by Abdelkader Chouaih
Journal of Inorganic and Organometallic Polymers and Materials, 2020
The development of Cu(II)-based coordination complexes as potent anticancer agents has received i... more The development of Cu(II)-based coordination complexes as potent anticancer agents has received increasing attention in recent years. In this study, a novel Cu(II) bearing coordination polymer formulated as [Cu 2 (bix)(aip) 2 (H 2 O) 2 ] n (1, bix = 1,4bis(imidazol-1-ylmethyl)benzene, H 2 aip = 5-aminoisophthalic acid) has been triumphantly prepared by the reaction of Cu(NO 3) 2 •3H 2 O, bix and H 2 aip under the hydrothermal condition. Furthermore, the ultrasonic synthesis method was used to produce the nanoscale 1 (denoted as nano 1 hereafter) with the particle size in the range of 360 nm. The protective effect of nano 1 on the coronary heart disease treatment was evaluated. Western blot was utilized to detect the relative expression of AMPK/SIRT1/NF-κB pathway, and the ROS detection was performed to measure the (reactive oxygen species) ROS level in the cells. Analysis further performed by molecular docking shows that Cu(II) complex possess the drug-like criteria indicating the anti-coronary heart disease potential.
Acta Crystallographica Section E: Crystallographic Communications, Jan 13, 2017
Physical Chemistry Research, Mar 1, 2022
Density functional theory (DFT) calculations were performed in the ground state of 2-phenylbenzof... more Density functional theory (DFT) calculations were performed in the ground state of 2-phenylbenzofuran using the GGA-PBE, PBV86, and meta-GGA TPSS hybrid functionals with the 6-31G(d,p) basis set. First, theoretical calculations were performed using the above functionals to obtain the stable conformer of the molecule. In addition, Mulliken population, natural population, and natural bond orbital analyses were carried out. The molecular electrostatic potential, band gap energies, global and local reactivity descriptors, and nonlinear optical (NLO) properties were studied. Additionally, the NLO properties of 2-phenylbenzofuran and those of its derivatives were investigated by the GGA-PBE/6-31G(d,p) level of theory. The first-order hyperpolarizability of all 2-phenylbenzofuran derivatives was found to be varying from 4.00 × 10-30 to 43.57 × 10-30 (esu), indicating that they possess remarkable NLO properties. In addition, a multiple linear regression model was used to model the relationships between molecular descriptors and the activity of 2-phenylbenzofuran derivatives. Quantitative structure-activity relationship (QSAR) studies were performed using quantum chemical descriptors. The QSAR was applied to determine the relationship between various physico-chemical parameters of the studied compounds and their biological activities. The statistical quality of the QSAR models was assessed using statistical parameters, i.e., R 2 , R 2 adj , and R 2 cv .
World Academy of Science, Engineering and Technology, International Journal of Chemical and Molecular Engineering, Feb 26, 2015
Polycyclic Aromatic Compounds, Dec 23, 2022
Applied Catalysis B-environmental, Sep 1, 2020
New functional polycation oxide-type catalysts were synthesized by the ultrasonic spray-pyrolysis... more New functional polycation oxide-type catalysts were synthesized by the ultrasonic spray-pyrolysis method. The catalytic activity in the production of fatty acid ethyl esters (FAEE´s) using soybean oil was studied. Catalysts are conformed by nanostructured hollow spheres of low density with a stoichiometric formula Ca 1-x K x TiCu x/2 O 3. The influence of the substitutional ratio (x) upon the catalytic activity was verified. The Ca 1-x K x TiCu x/2 O 3 sample with x = 0.3 showed the highest activity with a yield up to 89 % to produce fatty acid ethyl esters (FAEE´s) after 24 h reaction using 15 wt.% catalysts, 120°C and 40 bars. The enhancement in the activity was ascribed to the substitution of the Ca +2 sites by K + and Ti +4 by Cu +2 and to the hollow morphology favoring a more effective interaction between the soybean oil and the active basic sites of the catalysts.
Polycyclic Aromatic Compounds, Jul 11, 2022
Russian Journal of Physical Chemistry A
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Journal of Computational Biophysics and Chemistry
DFT calculations of ground-state hydrazine and benzohydrazide derivatives were performed by using... more DFT calculations of ground-state hydrazine and benzohydrazide derivatives were performed by using hybrid functional B3LYP and CAMB3LYP with 6–31G (d, p) as basis set. The electric dipole moment ([Formula: see text], polarizability ([Formula: see text] and molecular first hyperpolarizability ([Formula: see text] were characterized in these compounds. The HOMO–LUMO energy gaps and the global chemical reactivity descriptors were computed by B3LYP and CAMB3LYP using 6–31G (d,p), while the excitation energies have determined by time dependent DFT (TDDFT). Besides, the stability and charge delocalization were studied by natural bond orbital analysis. Topological analyses such as atom in molecule (AIM), natural bonding orbital (NBO) and molecular electrostatic potential (MEP) have used to compute intermolecular interactions and in particular hydrogen bonds. The obtained first-order hyperpolarizabilities in the range of 1.5 × [Formula: see text] to 30.2 × [Formula: see text] esu revealed th...
Journal of Molecular Structure
International Journal of Computational Materials Science and Engineering
The linear and nonlinear optical (NLO) properties of 3,5-dinitrobenzoic acid and some benzamide d... more The linear and nonlinear optical (NLO) properties of 3,5-dinitrobenzoic acid and some benzamide derivatives are determined using density functional theory. The B3LYP levels with a [Formula: see text] basis are used to geometrically optimize 3,5-dinitrobenzoic acid with benzamide derivatives (DBBZM, DB1BZM, DB2BZM, DB3BZM, and DB4BZM). The low energy gap value indicates the possibility of intramolecular charge transfer. These calculations clearly show that the studied molecules can be used as attractive future NLO materials. Their first-order hyperpolarizability is found to be in the [[Formula: see text], [Formula: see text] esu] range, indicating that they have significant NLO properties. Furthermore, the RDG, AIM, NBO analyses, the MEP, and gap energy are calculated. The presence of intermoleculars O–H[Formula: see text]O and N–H[Formula: see text]O is confirmed by a topological feature at the bond critical point, determined by AIM theory and NBO analyses. All of these calculations...
Polycyclic Aromatic Compounds
Journal of Molecular Structure
Journal of Molecular Structure
Acta Crystallographica Section A Foundations and Advances, 2014
The 4, 4 dimethyl amino-cyanobiphenyl crystal (DMACB) is characterized by its nonlinear optical p... more The 4, 4 dimethyl amino-cyanobiphenyl crystal (DMACB) is characterized by its nonlinear optical properties. The intra molecular charge transfer of this molecule (figure-1) results mainly from the electronic transmission of the electro-acceptor (Cyano) and the electro-donor (Di-Methyl-Amino) groups [1]. An accurate electron charge density distribution around the molecule has been calculated from a high-resolution X-ray diffraction study. The data were collected at 123 K using graphite-monochromated Mo-Kα radiation. The crystal structure has been validated and deposited at the Cambridge Crystallographic Data Centre with the deposition number CCDC 876507. The refinement was carried using the multipolar model of Hansen and Coppens [2]. We have explored systematically the main molecule planes. The different sections show clearly the accumulation of the electron charge density along the chemical bonding. The oxygen lone pairs have been perfectly localized. The charge density function has ...
Acta Crystallographica Section A Foundations of Crystallography, 2011
C515 to extended delocalized π-electron systems and the intrinsic neglect of intermolecular inter... more C515 to extended delocalized π-electron systems and the intrinsic neglect of intermolecular interactions are investigated.
World Academy of Science, Engineering and Technology, International Journal of Chemical and Molecular Engineering, Jan 26, 2016
Journal of Molecular Structure
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Papers by Abdelkader Chouaih