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In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the Prime-MMGBSA module by the Schrödinger software package was used to identify compounds that showed marked specificity towards the COX-2 isoform. In addition, the ligands are subject to evaluation of their drug-like properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) characteristics using the QikProp module. Finally, molecular dynamics simulation has been calculated for the best molecule. The docking results indicated that all compounds own a predictive capability for specific binding to the COX-2 enzyme compared to the standard drug with a docking score range from -10.07 to -10.66 Kcal/mole, thus potentially overcoming the limitations imposed previously by the drugs currently used in clinical use. The ADMET analysis of the virtually active compounds demonstrated an acceptable drug-like profile and desirable pharmacokinetics properties. MM/GBSA calculation revealed that all the suggested compounds exhibited favorable free binding energies (-49.150 to - 60.185 Kcal/mole), indicating their strong potential to fit well into the COX-2 receptor. Finally, the MD simulation study revealed that compound 1 had perfect alignment with COX-2 receptor. The findings indicated that the compounds possess a predictive capability for specific binding to the COX-2 enzyme, thus potentially surmounting the restrictions imposed by the drugs currently employed in clinical use.

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Publication Date
Sun Dec 01 2013
Journal Name
Baghdad Science Journal
Design and construction Optically Gas Laser
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In this work the design and construction of a flash photolysis pulsed HCl laser was presented. The parameters of the pumping source and discharge current density was obtained, which sufficient to shift the flash lamp spectrum towards uv portion of spectrum. The maximum pulse laser energy parameters was measured. Total pressure and ratio of active gases to optimized the output pulse energy were measured , where at 125 mbar of total pressure and 1:7:14 Cl2:H2: He ratio, the laser energy was measured to be 200 mJ at pumping four flash lamps energy in the order of 6400J .The resonator consists of copper a near hemispherical mirror with the radius of curvature 3m coated by gold and reflectivity 98%,the output coupler sapphire mirror of

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Publication Date
Sun Jun 02 2013
Journal Name
Baghdad Science Journal
Design and Construction Optical Pumping System
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In this work the design and construction of optical pumping system was presented. The parameters of the pumping source to obtain discharge current density sufficient to shift the flash lamp spectrum towards uv portion of spectrum were measured.The current density was supplied to the flash lamp must be greater than 4000Amp./cm2 to obtain the spectral range wavelength lies between 0.2 and 0.35?m. The current density was obtained by a capacitor 50?F, at 7KV discharge voltage. The applied electrical energy to the flash lamp was more than 1200 J, and the current density was around 5000 Amp./cm2.The electrical parameters of the flash lamp were calculated. The impedance parameters(K0) from the voltage and the peak current pulse was measured in ran

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Publication Date
Fri Jan 01 2021
Journal Name
Ieee Access
Total Dissolved Salt Prediction Using Neurocomputing Models: Case Study of Gypsum Soil Within Iraq Region
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Publication Date
Thu May 18 2023
Journal Name
Journal Of Engineering
An Experimental Study of the Effects of Coolant Fluid on Surface Roughness in Turning Operation for Brass Alloy
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The effect of different cutting fluids on surface roughness of brass alloy workpiece during turning operation was carried out in this research. This was performed with different cutting speed, while other cutting parameters had been regarded as constants(feeding rate , and depth of cut). Surface roughness of machined parts that will be tested by electronic surface roughness tester .The results show that the standard coolant gives the best values of surface roughness for fixed cutting speed ,followed by sun flower oil that has approximately the same effect, while the air stream as a coolant gave unsatisfied results for the evaluation of surface roughness.

In the other hand the best values of surface roughness were recorded for max

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Publication Date
Thu May 25 2023
Journal Name
Results In Chemistry
Synthesis and characterization of (E)-4-(((4-(5-mercapto-1, 3, 4-oxadiazol-2-yl) phenyl) amino) methyl)-2-methoxyphenol as a novel corrosion inhibitor for mild-steel in acidic medium
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Metal corrosion is a destructive process for many industrial operations, including oil well acidizing and acid pickling. Therefore, numerous efforts made by many researchers to control the steel corrosion. In the present work, A (E)-4-(((4-(5-mercapto-1,3,4-oxadiazol-2-yl) phenyl) amino) methyl)-2-methoxyphenol (MOPM) has been synthesized and characterized as a new corrosion inhibitor for mild steel in 0.1 M hydrochloric acid. FTIR and 1 HNMR were used in the diagnosis of MOPM, while electrochemical polarization technique was employed to test the performance of inhibitor at various temperatures and inhibitor concentrations. Electrochemical studies showed that MOPM acts as a mixed-type inhibitor with a maximum inhibition efficiency of

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Publication Date
Sun Jan 01 2023
Journal Name
Results In Chemistry
Synthesis and characterization of (E)-4-(((4-(5-mercapto-1, 3, 4-oxadiazol-2-yl) phenyl) amino) methyl)-2-methoxyphenol as a novel corrosion inhibitor for mild-steel in acidic medium
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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Medicine And Life
Potential anti-obesity effects of two-graded doses of Iraqi <i>Hibiscus tiliaceus</i> leaves extract, alone and in combination with orlistat, on high-fat diet-induced obesity in male rats
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Publication Date
Wed Mar 29 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
The Role of Some Inflammatory Markers (IL-6 and CRP) in the Pathogenesis of Acute Coronary Syndrome in Iraqi CCU for Heart Diseases
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In this work an enzyme linked immunosorbent assay (ELISA) technique has been used for detection of some inflammatory markers in serum of acute coronary syndrome (ACS)-Patients Admitted to the cardiac care unit (CCU) of Iraqi Centre For Heart Diseases and Ibn AlNafees Teaching Hospital. The present method includes quantitative measurement of interleukine-6 (IL-6) and C-reactive protein (CRP), as their increase during symptoms may be responsible for identifying the mechanism of myocardial damag, in addition to their best performance than other quantitative tests perhaps due to their association with atherosclerotic process that belongs to the endothelial dysfunction. Aim of this study is to estimate the prevalence and correlation of IL-6 w

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of New Heterocyclic Compounds from 2, 5- dimercapto -1, 3, 4-Thiadiazole and Their Resins
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In this research, a new 1, 3, 4-Thiadiazole derivatives have been synthesized by many heterocyclic reactions. Starting from (2, 5 – dimercapto -1, 3, 4-Thiadiazole) a variety of derivatives have been synthesis. Compound (1) was synthesized by the reaction of hydrazine hydrate with carbon disulphide in absolute ethanol. The compound (1) was reacted with 1, 2-dibromoethane in presence of alkali ethanol to give the compound (2). The compound (3) was formed from the reaction of compound (2) with hydrazine hydrate. Schiff base (4) was obtained by reacting of compound (3) with the compound (p-hydroxybenzaldehyde) in absolute ethanol. A variety of phenolic Schiff base (Methylolic, Etheric, and Epoxy) derivatives have been synthesized. Methylol

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Publication Date
Tue Jan 18 2022
Journal Name
Photonic Sensors
Arsenic Detection Using Surface Plasmon Resonance Sensor With Hydrous Ferric Oxide Layer
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Abstract<p>The lethality of inorganic arsenic (As) and the threat it poses have made the development of efficient As detection systems a vital necessity. This research work demonstrates a sensing layer made of hydrous ferric oxide (Fe<sub>2</sub>H<sub>2</sub>O<sub>4</sub>) to detect As(III) and As(V) ions in a surface plasmon resonance system. The sensor conceptualizes on the strength of Fe<sub>2</sub>H<sub>2</sub>O<sub>4</sub> to absorb As ions and the interaction of plasmon resonance towards the changes occurring on the sensing layer. Detection sensitivity values for As(III) and As(V) were 1.083 °·ppb<sup>−1</sup> and 0.922 °·ppb<jats></jats></p> ... Show More
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