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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
Fri May 01 2020
Journal Name
Environmental Technology & Innovation
Environmental remediation of synthetic leachate produced from sanitary landfills using low-cost composite sorbent
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Publication Date
Wed Dec 29 2021
Journal Name
Al-khwarizmi Engineering Journal
Analysis of Magnetorheological Normally Close Directional Control Valve: Magnetorheological normally close directional control valve
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This valve is intended for use in valves for steering movement, using the qualities of the Magneto-rheological (MR) fluid to regulate the fluid, direct contact without the utilization of moving parts like a spool, a connection between electric flux, and fluid power was made, The simulation was done to employ the" finite element method of magnetism (FEMM)" to arrive at the best design. This software is used for magnetic resonance valve finite element analysis. The valve's best performance was obtained by using a closed directional control valve in the normal state normally closed (NC) MR valve, with simulation results revealing the optimum magnetic flux density in the absence of a current and the shedding condition, as well as the optimum

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Publication Date
Thu Aug 25 2016
Journal Name
International Journal Of Mathematics Trends And Technology
Pretest Single Stage Shrinkage Estimator for the Shape Parameter of the Power Function Distribution
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Publication Date
Wed Jan 01 2025
Journal Name
Iraqi National Journal Of Earth Science (injes)
The Effect of Satellite Image Fusion on the Classification Process by Using Multiple Sensors
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Publication Date
Thu Aug 01 2013
Journal Name
Plos One
Reliability Measurement for Mixed Mode Failures of 33/11 Kilovolt Electric Power Distribution Stations
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Publication Date
Sat Oct 01 2016
Journal Name
Journal Of Engineering
Non-Destructive Testing of Carbon Fiber Reinforced Magnetic Reactive Powder Concrete Containing Nano Silica
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This study involves the design of 24 mixtures of fiber reinforced magnetic reactive powder concrete containing nano Silica. Tap water has been used in mixing 12 of these mixtures, while the other 12 have been mixed using magnetic water. Nano Silica (NS) with ratios (1, 1.5, 2, 2.5 and 3) % were used. The results showed that the mixture containing 2.5%NS gives the highest compressive strength at age 7 days. Many different other tests were carried out, the results showed that the fiber reinforced magnetic reactive powder concrete containing 2.5% NS (FRMRPCCNS)  has the higher bulk density, dynamic modulus of elasticity, ultrasonic pulse velocity  electrical resistivity and lesser absorption than fiber reinforced

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Publication Date
Wed Jul 17 2019
Journal Name
Aip Conference Proceedings
Annealing effect on characterization of nano crystalline SnSe thin films prepared by thermal evaporation
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Tin Selenide (SnSe) Nano crystalline thin films of thickness 400±20 nm were deposited on glass substrate by thermal evaporation technique at R.T under a vacuum of ∼ 2 × 10− 5 mbar to study the effect of annealing temperatures (as-deposited, 100, 150 and 200) °C on its structural, surface morphology and optical properties. The films structure was characterized using X-ray diffraction (XRD) which showed that all the films have polycrystalline in nature and orthorhombic structure, with the preferred orientation along the (111) plane. These films was synthesized of very fine crystallites size of (14.8-24.5) nm, the effect of annealing temperatures on the cell parameters, crystallite size and dislocation density were observed.

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Publication Date
Tue Mar 02 2021
Journal Name
Humanitarian And Natural Sciences Journal
THE LINGUISTIC STRUCTURES OF THE HISTORIANS ALYAQOUBI (284 AH / 897 AD) ARE A MODEL
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The research in the linguistic structures of the historians Al-Yaqoubi is considered a model of the important topics in historical studies in general, given its importance in the lives of peoples due to its connotations and meanings that summarize interpretation, clarification, and prolonged speech, as it includes life meanings with many dimensions, these structures have been used in historical incidents Important, and throughout the different ages, as it can be used to support an opinion, solve problems, prove evidence, increase wisdom, and it needs rich life experiences, and a sound language, to use it, and needs a wide absorptive capacity for the recipient, the research included linguistic structures in the achievement of science , Lingu

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Publication Date
Tue May 01 2018
Journal Name
The Journal Of Immunology
Marijuana THC treatment led to decreased metabolic functions of Staphylococcal enterotoxin B-activated lymphocytes
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Abstract<p>Studies from our laboratory have shown that Δ9-Tetrahydrocannabinol (THC), an ingredient found in marijuana plant Cannabis sativa, can attenuate acute lung injury induced by Staphylococcus enterotoxin B (SEB). In the current study, we investigated the role of THC on the metabolism of SEB-activated lymphocytes. To this end, we determined metabolic potential of SEB-activated lymphocytes treated with vehicle or THC by performing the Cell Mito Stress Test. The oxygen consumption rate (OCR) in THC-treated cells was decreased when compared to vehicle-treated group whereas the extracellular acidification rate (ECAR) was similar in both the groups. Specifically, electron transport chain inhi</p> ... Show More
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Publication Date
Wed Jan 01 2020
Journal Name
Plant Archive
Isolation of candida spp. From cancer patients who suffered oral candidiasis due to immunodeficiency
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solation of candida spp. From cancer patients who suffered oral candidiasis due to immunodeficiency

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