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Öğe Anti-corrosion performance of 8-hydroxyquinoline derivatives for mild steel in acidicmedium: Gravimetric, electrochemical, DFT andmolecular dynamics simulation investigations(Elsevier, 2020) Douche, Dhaybia; Elmsellem, Hicham; Anouar, El Hassane; Guo, Lei; Hafez, Baraa; Tuzun, Burak; El Louzi, AhmedThe anti-corrosion potency of three synthesized 8-hydroxyquinoline derivatives, namely 5-(azidomethyl)-7-(morpholinomethyl)quinolin-8-ol (HM1), 2-(8-hydroxy-7-(morpholinomethyl)quinolin-5-yl)acetonitrile (HM2), 5-(azidomethyl)-7-(piperidin-1-ylmethyl)quinolin-8-ol (HM3) in hydrochloric acid for mild steel was investigated using weight loss and electrochemical techniques. Potentiodynamic polarization (PDP) data reveal that all three compounds were cathodic inhibitors, with HM3 presentation significant mixed-type effect at high inhibitor concentrations (10(-3) M). Electrochemical impedance spectroscopy (EIS) data reveal better adsorption of compounds species on MS surface at increased inhibitor concentrations with HM1, HM2 and HM3 reaching a maximum efficiency of 90, 89 and 88%. The three compounds HM1, HM2 and HM3 were inclined towards the Langmuir adsorption-isotherm by spontaneous chemical-physical adsorptions of inhibitors on the mild steel surface. The correlation between the electronic properties and inhibition efficacies of the tilted inhibitors was determined by using simple linear regression technique. Electronic properties were calculated for neutral and protonated forms in a polarizable continuum model using the DFT method at the B3LYP/6-311 + G (d, p) level of theory. The active adsorbed sites of HM1-HM3 on the metal surface were determined by analyzing their corresponding electrostatic surface potentials (ESP). Furthermore, molecular dynamics simulations have been performed to illustrate the most conceivable adsorption configuration between the inhibitors and metal surface. (C) 2020 Published by Elsevier B.V.Öğe Multidimensional insights involving electrochemical and in silico investigation into the corrosion inhibition of newly synthesized pyrazolotriazole derivatives on carbon steel in a HCl solution(Royal Soc Chemistry, 2019) Guo, Lei; El Bakri, Youness; Anouar, El Hassane; Tan, Jianhong; Kaya, Savas; Essassi, El MokhtarHerein, the anti-corrosion of carbon steel in 1 M HCl by two newly synthesized pyrazolotriazole derivatives, namely, 6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazole-7-carbonitrile (CPT) and 1-acetyl-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazole-7-carbothioamide (MPT), was studied using electrochemical, density functional theory (DFT), and molecular dynamics (MD) simulation techniques. The experimental results showed that the concentrations of inhibitors had a significant influence on their inhibition efficiencies. Potentiodynamic polarization curves indicated that the two pyrazolotriazoles were mixed-type inhibitors. DFT calculations were employed to explore the molecular activity, and MD simulations were performed to obtain the interaction energy between the inhibitor molecules and the iron surface. The findings obtained using the theoretical calculation techniques were consistent with those obtained via experiments.Öğe Synthesis, bioinformatics and biological evaluation of novel pyridine based on 8-hydroxyquinoline derivatives as antibacterial agents: DFT, molecular docking and ADME/T studies(Elsevier, 2021) Rbaa, Mohamed; Oubihi, Asmaa; Hajji, Halima; Tuzun, Burak; Hichar, Abdelhadi; Anouar, El Hassane; Berdimurodov, ElyorY The present study aims to first explore the relationship between the chemical structure of the organic compounds (pyridine based on 8-hydroxyquinoline) and the antibacterial activities, as well as the impact of substituent effects on their antibacterial properties. These compounds were synthesized by efficient methods, and their structures confirmed by the spectral methods (IR, H-1 NMR, C-13 NMR and elemental analysis). The antibacterial activities of synthesized the compounds were checked with five Gram-positive and Gram-negative strains such as Enterobacter cloacae (ATCC29893),Escherichia coli (ATCC35218), Klebsiella pneumoniae (ATCC13883), Staphylococcus aureus (ATCC29213) and Acinetobacter baumannii (ATCC19606). The results of the antibacterial activities of four synthesized compounds were compared with three standard antibiotics [Penicillin G, Erythromycin and Norfloxacin (quinoline type)]. The minimum inhibitory concentrations (MICs) of active compounds were calculated and discussed. The chemical and biological activities of hydroxyquinoline derivatives were compared with theoretical methods. The chemical activities of hydroxyquinoline derivatives were contrasted with the important quantum chemical parameters using the HF/6-31++ g (d, p) basis sets. Besides, biological activities of hydroxyquinoline derivatives against cancer proteins that are respectively protein of the BRCT repeat region of breast cancer that is ID: 1JNX, crystal structure of liver cancer protein that is ID: 3WZE, and crystal structure of lung cancer protein that is ID: 5ZMA, were compared. ADME/T (Adsorption, Distribution, Metabolism, Excretion, and Toxicity) analysis was studied for molecules with high biological activity to become efficient drugs in the future. (C) 2021 Elsevier B.V. All rights reserved.Öğe Synthesis, crystal structure, DFT, ?-glucosidase and ?-amylase inhibition and molecular docking studies of (E)- N?-(4-chlorobenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide(Elsevier, 2021) Karrouchi, Khalid; Fettach, Saad; Anouar, El Hassane; Tuzun, Burak; Radi, Smaail; Alharthi, Abdulrahman I.; Ghabbour, Hazem A.In this work, a novel crystal i.e. (E)-N'-(4-chlorobenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide has been synthesized and characterized using various spectroscopic techniques. The (E)-configuration of the azomethine (N=CH) was confirmed by single crystal X-ray analysis. The molecule crystallizes in the monoclinic space group, P21/c, a = 15.629(9) angstrom, b = 7.152(4) angstrom, c = 14.707(9) angstrom, beta = 111.061(15)degrees, V = 1534.1(6) angstrom(3) and Z = 4. In addition, the elucidated molecular structure was confirmed by comparing the predicted Z-matrix geometries and spectroscopic data with the experimental ones. DFT calculations have been carried out in gas and IEFPCM solvent at the B3LYP/6-31+G(d,p). The in vitro anti-diabetic potential of the title compound was evaluated against alpha-glucosidase and alpha-amylase enzymes. Molecular docking studies showed that the various interactions tightly anchored the title compound to the active site, which makes it a more potent alpha-glucosidase inhibitor compared to well-known Acarbose. (C) 2021 Elsevier B.V. All rights reserved.Öğe Synthesis, structural confirmation, antibacterial properties and bio-informatics computational analyses of new pyrrole based on 8-hydroxyquinoline(Elsevier, 2022) Lakhrissi, Younes; Rbaa, Mohamed; Tuzun, Burak; Hichar, Abdelhadi; Anouar, El Hassane; Ounine, Khadija; Almalki, FaisalThis study aims to synthesize new pyrrolic compounds derivatives of 8-hydroxyquinoline, explore the structure-activity relationship and the effect of the substituents carried by the pyrrole ring on their antibacterial properties. These compounds were characterized by IR, H-1, C-13 NMR and elemental analysis. The NMR predicted chemical shifts were determined by the GIAO approach and the solvent effect was taken into account using the polarizable continuum model (PCM). The evaluation of the antibacterial activity was carried out in vitro against three bacterial strains namely; E. coli (ATCC35218), S. aureus (ATCC29213) and P. aeruginosa (ATCC27853) using the disk method. The results of antibacterial activity were compared with those of a standard antibiotic (Norfloxacin). The Minimum Inhibitory Concentrations (MICs) were calculated and discussed. The results of the experimental tests were supported by bioinformatics Docking, DFT and POM studies. (C) 2022 Elsevier B.V. All rights reserved.Öğe Synthesis, Structural confirmation, Antibacterial Properties and Bio-Informatics Computational Analyses of New Pyrrole Based on 8-Hydroxyquinoline (vol 1259, 132683, 2022)(Elsevier, 2023) Lakhrissi, Younes; Rbaa, Mohamed; Tuzun, Burak; Hichar, Abdelhadi; Anouar, El Hassane; Ounine, Khadija; Almalki, Faisal[Abstract Not Available]
