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Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment
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Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), softness (Ϭ), absolute electronegativity (χ), fractions for electron transferred (ΔN), the ionization potential (I), (TE) and total energy were calculated. The obtained results of all quinazoline derivatives (APQ,AAQ,andAYQ) show almost the same corrosion inhibition with excellent efficiency. Density function theory (DFT) was used to investigate the relationship between the molecular structures and inhibitory efficacies of three quinazoline derivatives. The results of the analysis and measurement of Egap values revealed that the compound AYQ had a modest Egap of 4.999 eV and that strong values of Egap suggest that it will be easier to remove one electron from the HOMO orbital and deposit it in the LUMO orbital

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Publication Date
Wed Feb 28 2024
Journal Name
The Scientific World Journal
Leaf Extracts of Moringa oleifera Cultivated in Baghdad: Characterization and Antimicrobial Potential against Endodontic Pathogens
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The use of medicinal plant preparations to clean and disinfect root canal infection is gaining popularity. The aim of this study was to evaluate the bioactive composition of leaf extracts of Moringa oleifera plants cultivated in Iraq (specifically Baghdad) and their antimicrobial activity against selected root canal pathogens for potential application in endodontic treatment. Materials and Methods. Moringa leaf extracts were prepared either through cold maceration or warm digestion techniques to perform an ethanolic or aqueous extraction, respectively. Phytochemical detection was performed before thin layer chromatography (TLC) and high-performance liquid chromatography (HPLC) to measure flavonoids and phenolic compounds within both

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Publication Date
Fri Apr 27 2018
Journal Name
Journal Of Periodontal Research
Potential role of periodontal pathogens in compromising epithelial barrier function by inducing epithelial‐mesenchymal transition
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Background and Objective

Epithelial‐mesenchymal transition (EMT) is a process by which epithelial cells acquire a mesenchymal‐like phenotype and this may be induced by exposure to gram‐negative bacteria. It has been proposed that EMT is responsible for compromising epithelial barrier function in the pathogenesis of several diseases. However, the possible role of EMT in the pathogenesis of periodontitis has not previously been investigated. The aim of this study therefore was to investigate whether gram‐negati

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Publication Date
Tue Feb 01 2022
Journal Name
Advanced Powder Technology
Functionalization of mesoporous MCM-41 for the delivery of curcumin as an anti-inflammatory therapy
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Publication Date
Tue Jul 11 2017
Journal Name
The 39th Annual International Conference Of The Ieee Engineering In Medicine And Biology Society (embc'17)
Higuchi fractal dimension of the electroencephalogram as a biomarker for early detection of Alzheimer's disease
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It is widely accepted that early diagnosis of Alzheimer's disease (AD) makes it possible for patients to gain access to appropriate health care services and would facilitate the development of new therapies. AD starts many years before its clinical manifestations and a biomarker that provides a measure of changes in the brain in this period would be useful for early diagnosis of AD. Given the rapid increase in the number of older people suffering from AD, there is a need for an accurate, low-cost and easy to use biomarkers that could be used to detect AD in its early stages. Potentially, the electroencephalogram (EEG) can play a vital role in this but at present, no reliable EEG biomarker exists for early diagnosis of AD. The gradual s

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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
A Study of the Structural and Optical Properties of SnS:F prepared by chemical spray pyrolysis technique
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Thin films of pure tin mono-sulfide SnS and tin mono-sulfide for (1,2,3,4)% fluorine SnS:F with Thicknesses of (0.85 ±0.05) ?m and (0.45±0.05) ?m respectively were prepared by chemical spray pyrolysis technique. the effect of doping of F on structural and optical properties has been studied. X-Ray diffraction analysis showed that the prepared films were polycrystalline with orthorhombic structure. It was found that doping increased the intensity of diffraction peaks. Optical properties of all samples were studied by recording the absorption and transmission spectrum in range of wave lengths (300-900) nm. The optical energy gap for direct forbidden transi

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Publication Date
Fri Dec 01 2023
Journal Name
Baghdad Science Journal
Estimating the chemical composition of secondary compounds of Iraqi wild Agaricus bellaniae characterized morphologically and genetically
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   This study, which is considered the first of its kind in the world and the Arab homeland, was carried out in the laboratory of mushroom production belonging to the Medicinal Plant Unit/ College Of Agricultural Engineering Sciences/ University of  Baghdad during the period from July 21, 2016, to December 30, 2018, aiming to isolate and purify the mycelium of the wild isolation in addition to the genetic and morphological identification of the mushroom Agaricus bellaniae. The obtained pure isolation was tagged in the American National Center for Biotechnology Information (NCBI) with symbol MF987843.1, thus Iraq would be the second country in the world in which the mushroom is grown following the United States of America. The

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Publication Date
Sun Jan 01 2023
Journal Name
Aip Conference Proceedings
Morphological and chemical study, with historical importance of Cucurbita pepo
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Publication Date
Thu Sep 01 2022
Journal Name
Iraqi Journal Of Physics
Structural Properties of Prepared PANI/TiO2 Nanocomposite by Chemical Polymerization
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A progression of Polyaniline (PANI) and Titanium dioxide (TiO2) nanoparticles (NPs) were prepared by an in-situ polymerization strategy within the sight of TiO2 NPs. The subsequent nanocomposites were analyzed using Fourier-transform infrared spectra (FTIR), X-ray diffraction (XRD), Scanning Electron Microscopy (SEM), and Energy Dispersive X-Ray Analysis (EDX) taken for the prepared samples. PANI/TiO2 nanocomposites were prepared by various compound materials (with H2SO4 0.3 M and without it, to compare the outcome of it) by the compound oxidation technique using ammonium persulfate (APS) as oxidant within the sight of ultrafine grade powder of TiO2 cooled in an ice bath.

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Publication Date
Fri Dec 29 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Chemical Characterization and Pharmacological Evaluation of Phytophenols-Etodolac Mutual Prodrugs
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Etodolac is choice of drug for pain and inflammation but has major side effects of gastric ulcers that are due to free carboxylic group. Etodolac belongs to the chemical class of non-selective COX-inhibitor but preferentially COX-2 inhibitor. Here the ester linked mutual prodrugs of etodolac with phytophenols like vanillin, carvacrol, umbelliferone, guaiacol, sesamol and syringaldehyde were synthesized. All the prodrugs were characterized by IR-spectroscopy, 1H-NMR, 13C-NMR and mass spectrometry. Among the synthesized prodrugs, the Eto-van, Eto-umbe, Eto-sesa and Eto-syr showed improved analgesic and anti-inflammatory activity compared to etodolac. All the synthesized prodrugs showed less ulcerogenic side effects co

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Publication Date
Sun Aug 11 2024
Journal Name
Al-salam Journal For Medical Science
A review of recent developments in pharmaceutical chemistry on biological evolution of tetrazole derivatives
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This review sums up the developments in the biological activity of tetrazole active derivatives in recent days. Some of the deliberated derivatives of tetrazole are at present actively scientifically studied; some of them have biological activity that enables them to be studied further in the future as a drug for various biological activities. This review seeks to offer a comprehensive analysis of the efficacy and clinical advantage of biological activity for tetrazole derivatives.

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