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Synthesis, characterization, molecular docking, ADMET prediction, and anti-inflammatory activity of some Schiff bases derived from salicylaldehyde as a potential cyclooxygenase inhibitor
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A series of Schiff base-bearing salicylaldehyde moiety compounds (1-4) had been designed, synthesized, subjected to insilico ADMET prediction, molecular docking, characterization by FT-IR, and CHNS analysis techniques, and finally to their Anti-inflammatory profile using cyclooxygenase fluorescence inhibitor screening assay methods along with standard drugs, celecoxib, and diclofenac. The ADMET studies were used to predict which compounds would be suitable for oral administration, as well as absorption sites, bioavailability, TPSA, and drug likeness. According to the results of ADME data, all of the produced chemicals can be absorbed through the GIT and have passed Lipinski’s rule of five. Through molecular docking with PyRx 0.8, these synthesized compounds were tested insilico selectivity toward COX-1 and COX-2 and in vitro for their anti-inflammatory efficacy . In vitro testing demonstrated that all of the produced compounds had significantly stronger activity against the COX-2 enzyme than COX-1. Among these, compound 1 displayed the most potent inhibitory activity with an IC50 value of 0.19 µM compared to standard drug celecoxib (IC50 = 0.29 µM). The most active derivative compound1 was oriented towards the active site and occupied the target enzyme based on the docking investigation against COX-1 and COX-2. In addition, insilico investigations found that COX-2 has a higher inhibitory activity than COX-1

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Publication Date
Thu Jun 27 2019
Journal Name
Molecular Crystals And Liquid Crystals
Supramolecular columnar discotic nematic liquid crystal by hydrogen bonding: Synthesis and characterization
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The design, synthesis, and characterization of a star shaped 2,4,6-tris-(4`-carboxyphenoxy)-1,3,5-triazine liquid crystalline with columnar discotic mesophase properties establish H-bond interactions with 3,5-dialkoxypyidine were reported. The structures of the synthesized compounds were actually determined by elementary analysis, and FT-IR, ¹HNMR, ¹³CNMR, and mass spectroscopy. The mesomorphic properties of these mesogens were examined using differential scanning calorimetry (DSC) and optical polarizing microscopy (OPM). The synthesized molecules exhibited enantiotropic hexagonal columnar liquid crystal, which depends for the H- bond complex in a 1:3 ratio.

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Publication Date
Tue Aug 01 2017
Journal Name
Journal Of Molecular Structure
Asymmetric 1,3,4-thiadiazole derivatives: Synthesis, characterization and studying their liquid crystalline properties
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Publication Date
Sun May 01 2022
Journal Name
Songklanakarin J. Sci. Technol.
Molecular identification of three novel species of Ganoderma from different habitats in Mosul, Iraq
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Reishi Mushroom, Ganoderma, is considered one of important wood-decaying medicinal mushrooms. This study aimed to identify three samples of this genus in Mosul city in February and April 2019. Three species of Ganoderma were collected from three various trees including Eucalyptus, Morus, and Olea (olive) in Mosul City, Northern Iraq. Their identifications and their DNA sequences were genetically identified by using PCR techniques according to detect nuclear ribosomal internal transcribed spacer (ITS) regions. Results exhibited the finding of Ganoderma resinaceum, Ganoderma applanatum, and Ganoderma sp. This study is first attempt to identify Reishi Mushroom by molecular methods in Iraq. Thus, the current study is considered new good d

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Publication Date
Wed Dec 25 2024
Journal Name
Jurnal Kimia Valensi
Green Synthesis, Characterization, and Applications of Aluminum Oxide Nanoparticles Using Aqueous Extract of Clove
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In this work, γ-Al2O3NPs were successfully biosynthesized, mediated aluminum nitrate nona hydrate Al(NO3)3.9H2O, sodium hydroxide, and aqueous clove extract in alkali media. The γ-Al2O3NPs were characterized by different techniques like Fourier transform infrared spectroscopy (FT-IR), UV-Vis spectroscopy, X-ray diffraction (XRD), scanning electron microscopy (SEM), energy–dispersive x-ray spectroscopy, transmission electron microscope (TEM), Energy-dispersive X-ray spectroscopy (EDX), and atomic force microscopy (AFM). The final results indicated the γ-Al2O3NPs nanoparticle size, bonds nature, element phase, crystallinity, morphology, surface image, particle analysis – threshold detection, and the topography parameter. The id

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Publication Date
Tue Nov 01 2016
Journal Name
Journal Of Engineering
Synthesis and Characterization Of CaMgO2 Nanoparticles Photocatalyst For the Decolorization Of Orange G Dye
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A series of heterogeneous basic catalysts of CaO, MgO and CaMgO2 at different calcination temperature were synthesized via solution combustion method. Different characterization techniques have been carried out to investigate the structure of the produced catalysts i.e. X-ray diffraction (XRD), particle size analyzer, morphology by atomic force microscope (AFM) and reflection using UV-VIS diffuse reflectance spectra. The particles size analyzer revealed that the mixed oxide catalysts calcined at different calcination temperature possess smaller nano size particles compared to pure CaO. Moreover, the energy band gap was calculated based on the results of diffuse reflectance spectra. The energy band gap was redu

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Publication Date
Wed Jan 01 2014
Journal Name
Iosr Journal Of Applied Chemistry (iosr-jac)
Synthesis and Characterization of new metals complexes of [N-(4- chlorobenzoylamino)-thioxomethyl]valine (cbv)
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A new ligand [N-(4-chlorobenzoyl amino) -thioxomethyl] valine (cbv) is synthesized by reaction of 4- chloro benzoyl iso thio cyanate with valine acid. The ligand is Characterized by elemental analysis ,FT-IR, and 13C 1H NMR spectra, some transition metals complex of this ligand were prepared and Characterized by FTIR , UV-Visible spectra , conductivity measurement's ,magnetic susceptibility , atomic absorption and determination of molar ratio (M:L), from results obtained , the following formula [M(cbv)2] where M+2 =Mn, Fe ,Co , Ni , Cu,Zn,Cd, and Hg and the proposed molecular structure for these complexes as tetrahedral geometry, except copper complex is have square planer geometry

Publication Date
Thu Sep 26 2013
Journal Name
Chemistry: The Key To Our Sustainable Future
Synthesis and Characterization of Some New Metal Complexes of Condensation Reaction Products of 3-Amino-1,2,4-Triazole with Isatin, N-Acetylisatin and Bis (2,3-Dioxoindolin-1-yl)Mercury(II)
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Publication Date
Mon Apr 14 2014
Journal Name
Ibn Al-haitham Jour. For Pure & Appl. Sci
Synthesis and Characterization of Some O-[2-{''2-Substituted Aryl (''1,''3,''4 thiadiazolyl) ['3,'4-b]-'1,'2,'4- Triazolyl]-Ethyl]-p- chlorobenzald oxime Derivatives
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In this study new derivatives of O-[2-{''2-Substituted Aryl (''1,''3,''4 thiadiazolyl) ['3,'4-b]-'1,'2,'4- Triazolyl]-Ethyl]-p- chlorobenzald oxime (6-11)have been synthesized from the starting material p-chloro – E- benzaldoxime 1.Compound 2 was synthesized by the reaction of p-chloro – E- benzaldoxime with ethyl acrylate in basic medium. Refluxing compound 2 with hydrazine hydrate in ethanol absolute afforded 3. Derivative 4 was prepared by the reaction of 3 with carbon disulphide, treated of compound 4 with hydrazine hydrate gave 5. The derivatives (6-11) were prepared by the reaction of 5 with different substitutesof aromatic acids. The structures of these compounds were characterized from their melting points, infrared spectroscopy

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Publication Date
Thu Oct 31 2024
Journal Name
Iraqi Geological Journal
Artificial Neural Network Application to Permeability Prediction from Nuclear Magnetic Resonance Log
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Reservoir permeability plays a crucial role in characterizing reservoirs and predicting the present and future production of hydrocarbon reservoirs. Data logging is a good tool for assessing the entire oil well section's continuous permeability curve. Nuclear magnetic resonance logging measurements are minimally influenced by lithology and offer significant benefits in interpreting permeability. The Schlumberger-Doll-Research model utilizes nuclear magnetic resonance logging, which accurately estimates permeability values. The approach of this investigation is to apply artificial neural networks and core data to predict permeability in wells without a nuclear magnetic resonance log. The Schlumberger-Doll-Research permeability is use

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Publication Date
Sun Sep 22 2019
Journal Name
Baghdad Science Journal
Geometry, and Normal Modes of Vibration (3N-6) for Di and Tetra-Rings Layer (6, 0) Linear (Zigzag) SWCNTs; A DFT Treatment
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            Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequ

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