Papers by mohcine missioui
Acta Crystallographica Section E: Crystallographic Communications, 2022
Supporting information: this article has supporting information at journals.iucr.org/e Crystal st... more Supporting information: this article has supporting information at journals.iucr.org/e Crystal structure and Hirshfeld surface analysis of 6-((E)-2-{4-[2-(4-chlorophenyl)-2-oxoethoxy]phen-yl}ethenyl)-4,5-dihydropyridazin-3(2H)-one
Synthesis of novel hybrid quinoxaline containing triazole and acetamide moieties by azide-alkyne click chemistry: Experimental and theoretical characterization
Journal of Molecular Structure, Apr 1, 2022
Journal of Molecular Structure, Mar 1, 2022
, structural characterization, Hirshfeld surface analysis, antimicrobial activity, and DNA cleava... more , structural characterization, Hirshfeld surface analysis, antimicrobial activity, and DNA cleavage studies of (Z)-4-methyl-N'-(phenyl(pyridin-2yl)methylene)benzenesulfonohydrazide and its Co(II), Ni(II) and Zn(II) complexes
Acta Crystallographica Section E: Crystallographic Communications, Jul 29, 2022
The asymmetric unit of the title compound, C 8 H 7 FN 4 O, consists of two independent molecules ... more The asymmetric unit of the title compound, C 8 H 7 FN 4 O, consists of two independent molecules differing in the orientation of the azido group. Each molecule forms N-HÁ Á ÁO hydrogen-bonded chains along along the c-axis direction with its symmetry-related counterparts and the chains are connected by C-FÁ Á Á(ring), C OÁ Á Á(ring) and slipped-stacking interactions. A Hirshfeld surface analysis of these interactions was performed.
Acta Crystallographica Section E: Crystallographic Communications, Jun 7, 2022
Synthesis, design, in silico, in vitro and in vivo (streptozotocin-induced diabetes in mice) biological evaluation of novels N-arylacetamide derivatives
Journal of Biomolecular Structure and Dynamics
Coatings
The anti-corrosion features of 1-dodecyl-3-phenylquinoxalin-2(1H)-one (QO12) for carbon steel CS ... more The anti-corrosion features of 1-dodecyl-3-phenylquinoxalin-2(1H)-one (QO12) for carbon steel CS were evaluated in a 1 M HCl solution using potentiodynamic polarization (PDP), electrochemical impedance (EIS) and UV-visible spectroscopy, and scanning electron microscopy (SEM), as well as quantum-chemical methods. The inhibition performance achieves a maximum of 95.33% at 0.001 M. The PDP study revealed that QO12 acts with the character of a mixed-type inhibitor. The EISs mention that the process of corrosion for CS is essentially predominated by the transfer-of-charge mechanism. Moreover, quinoxalinone adsorption follows the Langmuir adsorption isotherm. SEM snapshots show no deterioration after the contribution of QO12 compared to the reference electrolyte. Theoretical calculations suggest that the envisaged inhibitor presents a perfect arrangement capacity through the structure of quinoxalinone.
International Journal of Corrosion and Scale Inhibition, 2019
The influence of new quinoxaline derivative namely (E)-3-(4-methylstyryl)quinoxalin-2(1H)one (QNM... more The influence of new quinoxaline derivative namely (E)-3-(4-methylstyryl)quinoxalin-2(1H)one (QNMS) on the corrosion of mild steel in 1 M HCl was studied using using Tafel polarization and electrochemical impedance spectroscopy. Quantum chemical calculations were performed using methods based on density functional theory (DFT / B3LYP) and Monte Carlo simulations (MCs). The inhibitor studied [(E)-3-(4-methylstyryl)quinoxalin-2(1H)-one (QNMS)] showed a maximum inhibition efficiency of 91% at 10-3 M. Adsorption of QNMS on mild steel surface follows the Langmuir adsorption isotherm in order to discover the mode of adsorption process, various thermodynamic and activation parameters were evaluated. Potentiodynamic polarization studies show that QNMS compound acts as a mixed inhibitor. Data obtained from EIS measurements were analyzed to model the corrosion inhibition process through the appropriate equivalent circuit model. The EIS data bring that, the development of a protective layer of QNMS increases the charge transfer resistance and decreases the double layer capacitance of mild steel in acid medium. Quantum chemical calculations were employed to study the electronic properties of QNMS to ascertain the correlation between the inhibitory effect and the molecular structure. Both the experimental and theoretical (E HOMO , E LUMO , ΔE, µ, ΔN,... and Monte Carlo simulation) results are in good agreement with each other in this regard and confirm that QNMS is an effective inhibitor.
IUCrData
The quinoxaline moiety in the title molecule, C18H17N3O2, is not quite planar and the p-tolyl gro... more The quinoxaline moiety in the title molecule, C18H17N3O2, is not quite planar and the p-tolyl group is rotationally disordered over two nearly equally populated sets of sites. In the crystal, N—H...O and C—H...O hydrogen bonds form chains extending along the b-axis direction. Due to the disorder of the p-tolyl rings, short C...C distances are observed between adjacent chains.
IUCrData
The quinoxaline unit in the title molecule, C18H16N4O5, is slightly puckered [dihedral angle betw... more The quinoxaline unit in the title molecule, C18H16N4O5, is slightly puckered [dihedral angle between the rings = 2.07 (12)°] while the whole molecule adopts an L-shaped conformation. Intramolecular hydrogen bonding determines the orientation of the substituted phenyl ring and the amide nitrogen atom is almost planar. The packing in the crystal is governed by C—H...O hydrogen bonds and slipped π-stacking interactions.
Heliyon, 2020
The corrosion inhibition displays of two quinoxaline derivatives, on the corrosion of M-steel (M-... more The corrosion inhibition displays of two quinoxaline derivatives, on the corrosion of M-steel (M-steel) in 1 M HCl was studied by gravimetric, electrochemical, scanning electron microscopy (SEM), functional density theory (DFT) and molecular dynamic simulation (MD). The inhibitory efficacy increases with decreasing temperature and increases with inhibitor concentration and reached to 96 % (NSQN) and 92 % (CSQN) at 303 K and the optimum concentration (1Â10-3 M). Ultraviolet-visible (UV-vis) spectroscopic analyses confirmed the presence of chemical interactions between the inhibitors and MS surface. The adsorption of NSQN & CSQN on the metallic surface obeys the Langmuir isotherm. A potentiodynamic polarization study confirmed that the inhibitors are of mixed-kind inhibitors. Theoretical computation (DFT) and molecular dynamics simulation (MD) are utilized to understand the mechanism of inhibition.
Evaluation of quinoxaline-2(1H)-one, derivatives as corrosion inhibitors for mild steel in 1.0 M acidic media: Electrochemistry, quantum calculations, dynamic simulations, and surface analysis
Chemical Physics Letters
Phase Transitions, 2016
A pyrazolone based novel Schiff base, 4-(4-benzyloxybenzalidene) amino-2,3-dimethyl-1-phenyl-3-py... more A pyrazolone based novel Schiff base, 4-(4-benzyloxybenzalidene) amino-2,3-dimethyl-1-phenyl-3-pyrazolo-5one (L) was synthesized by appropriate synthetic route. It was characterized by elemental-, SCXRD-, FT-IR-, UV/ Vis-, ESI-MS-, and Thermogravimetric analyses. Density Functional Theory (DFT) calculations were carried out to obtain the ground state optimized geometry of the molecule using the B3LYP method and the 6-311++G(d,p) Basis set. Calculated geometrical parameters and spectroscopic information agreed well with the single crystal Xray data. Reactivity (Fukui functions), electronic properties (HOMO-LUMO) and surface properties (MEP and Hirshfeld) were also studied to establish the nature of the electrophilic-and nucleophilic sites and the interactions within the crystal structure of the compound. UV-Vis spectral-and molecular orbital distribution analyses ensured the UV filter activity of the compound. The computed hyperpolarizability showed that the compound might be used for non-linear optical (NLO) applications in the near future.
IUCrData
The quinoxaline portion of the title molecule, C21H19N5O3, is not quite planar as indicated by a ... more The quinoxaline portion of the title molecule, C21H19N5O3, is not quite planar as indicated by a dihedral angle of 3.38 (7)° between the constituent rings. The molecule is `U-shaped', which is consolidated by an intramolecular antiparallel carbonyl electrostatic interaction with C··O distances of 2.8905 (16) and 3.0221 (15) Å, in the crystal forms corrugated layers through C—H...O and C—H...N hydrogen bonds and C—H...π(ring) and π-stacking interactions.
CCDC 2062620: Experimental Crystal Structure Determination
CCDC 2015700: Experimental Crystal Structure Determination
CCDC 1947695: Experimental Crystal Structure Determination
Greener pastures in evaluating antidiabetic drug for a quinoxaline Derivative: Synthesis, Characterization, Molecular Docking, in vitro and HSA/DFT/XRD studies
Arabian Journal of Chemistry, 2022
New styrylquinoxaline: synthesis, structural, biological evaluation, ADMET prediction and molecular docking investigations
Journal of Biomolecular Structure and Dynamics, 2022
The organic compound (E)-3-(4-methylstyryl)quinoxalin-2(1H)-one (SQO) with molecular formula C17H... more The organic compound (E)-3-(4-methylstyryl)quinoxalin-2(1H)-one (SQO) with molecular formula C17H14N2O was synthesized and analyzed using single crystal X-ray diffraction, 1H, 13C NMR and FTIR spectroscopic techniques. The geometric parameters of the molecule was optimized by density-functional theory (DFT) choosing B3LYP with 6-31++G(d,p) basis set. For compatibility, the theoretical structure and experimental structure were overlapped with each other. Frontier molecular orbitals of the title compound were made, and energy gap between HOMO and LUMO was calculated. Molecular electrostatic potential map was generated finding electrophilic and nucleophilic attack centers using DFT method. Hirshfeld surface analysis (HSA) confirms active regions at the circumference of N1 atoms and O1 atoms that form intermolecular N1-H1···O1 hydrogen bond. The acute oral toxicity study was carried out according to OECD guideline, which approve that the compound SQO was non-toxic. In addition, this quinoxaline derivative was evaluated for its in vitro antidiabetic activity against α-glucosidase and α-amylase enzymes and for antioxidant activity by utilizing several tests as 1,1-diphenyl-2-picryl hydrazyl, (2,2'-azino-bis(3-ethyl benzthiazoline-6-sulfonicacid), reducing power test (FRAP) and hydrogen peroxide activity H2O2. The molecular docking studies were performed to investigate the antidiabetic activity of SQO and compared with the experimental results. SQO is a potent antidiabetic from both the experimental and molecular docking results. Finally, the physicochemical, pharmacokinetic and toxicological properties of SQO have been evaluated by using in silico absorption, distribution, metabolism, excretion and toxicity analysis prediction.
CCDC 2061622: Experimental Crystal Structure Determination
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Papers by mohcine missioui