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Synthesis, Characterization and Quantum Chemical Studies of Inhibition Ability of Novel 5-Nitro Isatin Derivatives on The Corrosion of Carbon Steel in Sea Water
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This research includes synthesis of new 5-Nitro isatin derivatives starting from 5-Nitro-3-(ethyl imino acetate)-2-oxo indole (1) namely 5-nitro-3-[(imino acetyl) semicarbazide]-2-oxo indole (2); 5-nitro-3-[(imino acetyl) phenylsemicarbazide]-2-oxo indole (3); 5-nitro-3-[(imino acetyl) thiosemicarbazide]-2-oxo indole (4); 5-nitro-3-[(iminoacetyl) phenylthiosemi carbazide]-2-oxo indole (5); 5-nitro-3-[(methyl imino)-4H-1, 2, 4-triazol-5-ol-3-yl]-2-oxo indole (6); 5-nitro-3-[(methyl imino) 4-phenyl-1, 2, 4-triazol-5-ol-3-yl]-2-oxo indole (7); 5-nitro-3-[(methyl imino) 4-phenyl-1, 2, 4-triazol-5-thiol-3-yl]-2-oxo indole (8) and 5-nitro-3-[(methyl imino) 4H-1, 2, 4-triazol-5-thiol-3-yl]-2-oxo indole (9). The derivatives were characterized using FTIR, 1HNMR, 13CNMR and C.H.N.S analysis with the measurement of some physical properties.

Quantum mechanical method of the Density Functional Theory (DFT) of B3LYP with a level of 6-311++G (2d, 2p) were used to calculate the geometrical structure, physical properties, and inhibition efficiency parameters, at the equilibrium geometry in four media (vacuum, DMSO, ETOH and H2O). The theoretical results showed that compound (7) was the best corrosion inhibitor among the others. Finally, potentiodynamic polarization studies showed that the compound (7) was a mixed type inhibitor. The adsorption of this compound on a carbon steel surface from sea water obeyed the Langmuir adsorption isotherm. The decrease in the inhibition efficiency with the increase in temperature and the low negative values of ΔH°ads suggest predominant physisorption of the prepared compound (7) on the carbon steel surface. The surface morphology of the carbon steel before and after inhibition was studied using SEM (Scanning Electron Microscopy) and AFM (Atomic Force Microscopy) techniques.

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Publication Date
Sun May 10 2020
Journal Name
Baghdad Science Journal
Characterization and Biological Activity of Some New Derivatives Derived from Sulfamethoxazole Compound: new derivatives from sulfamethoxazole drug.
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 A new series of Sulfamethoxazole derivatives was prepared and examined for antifibrinolytic and antimicrobial activities. Sulfamethoxazole derivatives bear heterocyclic moieties such as 1,3,4-thiadiazine {3},  pyrazolidine-3,5-diol {4} 6-hydroxy-1,3,4-thiadiazinane-2-thione {5} and [(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)diazenyl] {8}. Their structures were elucidated by spectral methods (FT-IR, H1-NMR). Physical properties are also determined for all compound derivatives.  Recently prepared compounds were tested for their antimicrobial activity in the laboratory. Each screened compound showed good tendency to moderate antimicrobial activity.

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Publication Date
Mon Jan 29 2018
Journal Name
Iraqi Journal Of Science
Synthesis and Identification of New Oxazepine Derivatives bearing Azo group in their structures
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In this contribution new oxazepine compounds containing azo group were preppared. In the firststep,4-(dimethylamino)-3-((4-methoxy phenyl) diazenyl) benzaldehyde [Z] was synthesised by using 4-methoxyaniline. The second step was the condensation reaction between aldehyde group of the azo compound [Z] and
different primary aromatic amines [4-hydroxyaniline, 4-chloroaniline and 4-amino- N-(pyrimidin-2-yl) benzenesulfonamide] to yield new azo Schiff bases compounds [A1-A3] respectively. In the final step, oxazepine compounds [B1-B3] and [B4-B6] were prepared from reaction imines compounds [A1-A3] with maleic anhydride and phathalic anhydride in dry benzene respectively. All these derivatives were c

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Publication Date
Fri Oct 01 2021
Journal Name
International Journal Of Drug Delivery Technology
Synthesis and Preliminary Antimicrobial Activity Evaluation of New Amide Derivatives of 2-aminobenzothiazole
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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Cytotoxic effects of new synthesis heterocyclic derivatives of Amoxicillin on some cancer cell lines
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A new Schiff base [I] was prepared by refluxing Amoxicillin trihydrate and 4-Hydroxy- 3,5-dimethoxybenzaldehyde in aqueous methanol solution using glacial acetic acid as a catalyst. The new 1,3-oxazepine derivative [II] was obtained by Diels- Alder reaction of Schiff base [I] with phthalic anhydride in dry benzene. The reaction of Schiff base [I] with thioglycolic acid in dry benzene led to the formation of thiazolidin-4-one derivative [III]. While the imidazolidin-4-one [IV] derivative was produced by reacting the mentioned Schiff base [I] with glycine and triethylamine in ethanol for 9 hrs. Tetrazole derivative [V] was synthesized by refluxing Schiff base [I] with sodium azide in dimethylformamid DMF. The structure of synthesized compound

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Publication Date
Tue Aug 31 2021
Journal Name
Iraqi Journal Of Science
Synthesis of Silver Nanoparticles Using L.Rosa Flowers Extracts: Thermodynamic and Kinetic Studies on the Inhibitoty Effects of Nanoparticles on Creatine Kinase Activity
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      The present work investigates the synthesis of silver nanoparticles (AgNPs) by a biological method using L.Rosa flower extract and silver nitrate as precursors. Optimum conditions of synthesis were studies, such as pH, temperature, concentration of extract, concentration of silver nitrate, and stability with time. Characterization of AgNPs was carried out using UV-visible Spectroscopy, Scanning Electron Microscopy, X-Ray Diffraction, Fourier Transform Infrared and Transmission Electron Microscopy. The biosynthesized AgNPs exhibited inhibitory effects on creatine kinase activity in the sera of patients with myocardial infarction, compared with control subjects. Thermodynamic and kinetic studies of c

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Publication Date
Fri Mar 01 2024
Journal Name
Al-khwarizmi Engineering Journal
Modification, Characterization of Tea Residue-derived Activated Carbon, and Ciprofloxacin Adsorption
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تقدم هذه الدراسة وصفا للطريقة المستخدمة في تحضير الكربون المنشط  (AC)من بقايا الشاي. تم دراسة الخواص الفيزيائية والكيميائية وكفاءة الامتزاز للكربون المنشط المحضر. تم إنتاج الكربون المنشط (AC) على مرحلتين: الاولى التنشيط باستخدام حامض الفوسفوريك (H3PO4) والثانية الكربنة عند درجة حرارة 450 درجة مئوية. استخدم الكربون المنشط لغرض امتصاص العقار الدوائي السيبروفلوكساسين(CIP) . تمت  دراسة عدة عوامل تشغيلية  بدرجة حرار

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Publication Date
Fri Mar 01 2024
Journal Name
Al-khwarizmi Engineering Journal
Modification, Characterization of Tea Residue-derived Activated Carbon, and Ciprofloxacin Adsorption
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تقدم هذه الدراسة وصفا للطريقة المستخدمة في تحضير الكربون المنشط  (AC)من بقايا الشاي. تم دراسة الخواص الفيزيائية والكيميائية وكفاءة الامتزاز للكربون المنشط المحضر. تم إنتاج الكربون المنشط (AC) على مرحلتين: الاولى التنشيط باستخدام حامض الفوسفوريك (H3PO4) والثانية الكربنة عند درجة حرارة 450 درجة مئوية. استخدم الكربون المنشط لغرض امتصاص العقار الدوائي السيبروفلوكساسين(CIP) . تمت  دراسة عدة عوامل تشغيلية  بدرجة حرار

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Publication Date
Thu Mar 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Adenine as Environmentally- Friendly Corrosion Inhibitor for Stainless Steel in Sodium Chloride Acid Solution
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The corrosion behavior and the influence of the concentration of adenine (AD) on the corrosion of 316L stainless steel in 0.6 mol.dm-3 sodium chloride acid solutions were studied. The research was performed in two pH values (pH=2 and pH=4) over the temperature range (293- 308)K. The investigation involved electrochemical polarization method using potentiostatic technique. Tafel polarization study revealed that (AD) acted as a mixed inhibitor. The inhibition efficiency increased with an increase in the concentration of adenine, but decreased with increase in temperature. (efficiency= 87% at 0.01 M AD & at T= 293K). The adsorption of (AD) has been found to occur on the surface of 316L stainless steel according to the Langmuir isotherm.

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Publication Date
Thu Aug 08 2024
Journal Name
New Materials, Compounds And Applications
MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS
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The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi

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Publication Date
Tue Jun 05 2018
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, experimental and theoretical structure of novel Dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-ylkN3] pyridine-kN})metal(II) compounds, metal ΒΌ Mn, Co and Ni
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The syntheses, characterizations and structures of three novel dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II), [M(L)2Cl2], complexes (metal = Mn, Co and Ni) are presented. In the solid state the molecules are arranged in infinite hydrogen-bonded 3D supramolecular structures, further stabilized by weak intermolecular π…π interactions. The DFT results for all the different spin states and isomers of dichloro(bis{2-[1-phenyl-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) complexes, [M(L1)2Cl2], support experimental measurements, namely that (i) d5 [Mn(L1)2Cl2] is high spin with S = 5/2; (ii) d7 [Co(L1)2Cl2] has a spin state of S = 3/2, (iii) d8 [Ni(L1)2Cl2] has a spin state of S =

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