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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
Mon Jul 29 2024
Journal Name
Earth And Environmental Science
Refinement of Internal-Combustion Engine Oil Properties Via Magnetic Flux
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To verify the influence of magnetic flux on the characteristics of SAE 10W-30 gasoline engine oil when the engine oil is exposed to different magnetic fluxes 0, 6, 9, and 13 Volt. The following oil characteristics were measured: viscosity at 40 and 100 °C, and total acid number (TAN) mg KOH/g. The research was carried out in a completely randomized design with three replications for each treatment under the 5% probability level to compare the means of the treatments. The results of the experiment showed that there were significant differences in the studied properties when the engine oil was exposed to the above magnetic fluxes and, inversely, especially the magnetic flux of 13 Volt, which led to a decrease in the viscosity of the oils at

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Publication Date
Tue Jan 01 2019
Journal Name
Journal Of The College Of Languages (jcl)
Solzhenitsyn's Style of Artistic Research: Опыт стиля художественного исследования А.Солженицыным
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 Aleksandr Isayevich Solzhenitsyn was born in 1918 in Kislovodsk. His father was educated, and despite his peasantry origin, he got a university degree. Unfortunately, however, Solzhenitsyn could not recognize his father, for he died before his birth.

Solzhenitsyn was accused of being an opponent to the Soviet Union due to his activities of that time. He was exiled to a forced labour camp for eight years, on the surroundings of Moscow. He spent three years in Kazakhstan, and was sent to the life exile. He was set free in 1956. He worked as a teacher in in rural schools in Vladimir and then in Rezhran. 

His greatest works were in the reign of Kherchov, and in 1962 appeared his story under the title of "One day in

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Publication Date
Wed Dec 28 2022
Journal Name
Journal Of Chemical Technology And Metallurgy
THERMODYNAMIC ANALYSIS OF MOISTURE ADSORPTION ISOTHERM FOR MEFENAMIC ACID TABLETS
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Publication Date
Thu Dec 31 2020
Journal Name
Political Sciences Journal
International rights to enhance the active participation of Iraqi youth
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After the democratic transformation in 2003 in Iraq, young people waited a lot to take their real opportunity to participate in politics, but most of the laws regulating political and electoral work have been unfair to young people, despite developments in laws and legislation, but opportunities did not allow young people to participate in politics, which was reflected It negatively affected their participation in voting and nomination, and even their assumption of public office and positions, which is why they complained about the ruling class and the political system through protests, or when they refused to vote, and this is reflected in the recent parliamentary elections and low participation rates

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Publication Date
Thu Oct 01 2009
Journal Name
2009 Ieee Symposium On Industrial Electronics & Applications
Assessing combinatorial interaction strategy for reverse engineering of combinational circuits
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Publication Date
Fri Jul 21 2023
Journal Name
Journal Of Engineering
Liquid-Liquid Extraction of Metal Ions Using Aqueous Biphasic Systems
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An investigation was conducted for the study of extraction of metal ions using aqueous biphasic systems. The extraction of iron, zinc and copper from aqueous sulphate media at different kinds of extractants SCN− , Cl- and I- , different values of pH of the feed solution, phase ratio, concentration of metals, concentration of extractant, concentration of polymer, and concentration of salt was investigated. Atomic absorption spectrophotometer was used to measure the concentration of iron, zinc and copper in the aqueous phase throughout the experiments. The results of the extraction experiments showed the use of SCN− as extractant, pH=2.5, phase ratio=1.5, concentration of metals 1g/l, concentration of extractant 0.06 %, concentration o

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Publication Date
Fri Apr 05 2013
Journal Name
Journal Of Intelligent Material Systems And Structures
Increasing the power of piezoelectric energy harvesters by magnetic stiffening
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A piezoelectric cantilever beam with a tip mass at its free end is a common energy harvester configuration. This article introduces a new principle of designing such a harvester that increases the generated power without changing the resonance frequency of the harvester: the attraction force between two permanent magnets is used to add stiffness to the system. This magnetic stiffening counters the effect of the tip mass on the efficient operation frequency. Five set-ups incorporating piezoelectric bimorph cantilevers of the same type in different mechanical configurations are compared theoretically and experimentally to investigate the feasibility of this principle: theoretical and experimental results show that magnetically stiffened harve

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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
Bioremediation of Petroleum Hydrocarbons Contaminated Soil using Bio piles System
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This study was focused on biotreatment of soil which polluted by petroleum compounds (Diesel) which caused serious environmental problems. One of the most effective and promising ways to treat diesel-contaminated soil is bioremediation. It is a choice that offers the potential to destroy harmful pollutants using biological activity. Four bacterial strains were isolated from diesel contaminated soil samples. The isolates were identified by the Vitek 2 system, as Sphingomonas paucimobilis, Pentoae species, Staphylococcus aureus, and Enterobacter cloacae. The potential of biological surfactant production was tested using the Sigma 703D stand-alone tensiometer showed that these isolates are biological surfactant producers. The bet

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Publication Date
Sun Feb 01 2026
Journal Name
Applied Acoustics
Development of an acoustic vacuum gauge for low-pressure measurement
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Publication Date
Sun May 16 2021
Journal Name
Graphs And Combinatorics
Commuting Involution Graphs for Certain Exceptional Groups of Lie Type
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Abstract<p>Suppose that <italic>G</italic> is a finite group and <italic>X</italic> is a <italic>G</italic>-conjugacy classes of involutions. The commuting involution graph <inline-formula><alternatives><tex-math>$${\mathcal {C}}(G,X)$$</tex-math><math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mrow> <mi>C</mi> <mo>(</mo> <mi>G</mi> <mo>,</mo> <mi>X</mi> <mo>)</mo> </mrow> </math></alternatives></inline-formula> is</p> ... Show More
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