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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
Wed Jun 26 2019
Journal Name
Research Journal Of Pharmaceutical, Biological And Chemical Sciences
Synthesis, Characterization Antimicrobial Activities Studies Of Mixed-Ligand Complexes Of Curcumin And Anthranilic Acid With Bivalent Metals Chlorides
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Publication Date
Fri Sep 04 2020
Journal Name
Al-kindy College Medical Journal
Association of Echocardiographic Epicardial Fat Thickness and Carotid Intima Media Thickness with the Severity of Coronary Artery Disease
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Background: Coronary artery disease remains the main cause of death despite several preventive programs. Epicardial adipose tissue is a visceral fat depot of the heart located along the large coronary arteries and on the surface of ventricles and apex. Intima media thickness is commonly recognized as the initial stage in the development of atherosclerosis. The development of ultrasound machines, advances in echocardiographic devices and high resolution transducers facilitate comprehensive analysis of epicardial fat thickness (EFT) and carotid –intima media thickness (C-IMT).
Aim: To investigate the relationship of echocardiographic epicardial fat thickness (EFT) and carotid –intima media thickness (C-IMT) with the severity of coro

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Publication Date
Fri Dec 01 2017
Journal Name
International Communications In Heat And Mass Transfer
Synthesis, stability, and thermophysical properties of aqueous colloidal dispersions of multi-walled carbon nanotubes treated with beta-alanine
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In the present study, multi-walled carbon nanotubes (MWCNTs) with outside diameters of< 8 nm and 20−30 nm were covalently functionalized with β-Alanine using a novel synthesis procedure. The functionalization process was proved successful using Raman spectroscopy, FTIR, and TEM. Utilizing the two-step method with ultrasonication, the MWCNTs treated with β-Alanine (Ala-MWCNTs) with weight concentrations of 0.025%, 0.05%, 0.075%, and 0.1% were dispersed in distilled water to prepare water-based nanofluids. The aqueous colloidal dispersions of pristine MWCNTs were unstable. While for Ala-MWCNTs and after> 50 days from preparation, higher colloidal stability was obtained up to relative concentration of 0.955 and 0.939 for the 0.075-wt% samp

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Publication Date
Tue Dec 23 2025
Journal Name
Scientific And Technical Journal Of Information Technologies, Mechanics And Optics
Aerodynamic analysis of SD7037 airfoil with flex-skin flap at low angles of attack and low Reynolds numbers
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This work concentrates on the effect of a flex-skin trailing edge flap on the aerodynamic characteristics of SD7037 airfoil at low Reynolds numbers, in the range of 2^10 to 5^10 using computational methods. The study used a range of angle of attack (AOA) associated with the take-off phase and different flap angles. The numerical model was set up in Siemens STAR-CCM+ package using the κ-ω shear stress transport turbulence model and the (γ-Reθ) transition model which ensured the approximate solution of Navier-Stokes equations. The verification of the computational solution was done by the comparison with the available experimental data of the plain flap, and it was discovered that the results matched pretty well at lower AoAs. Results in

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Publication Date
Sun Sep 03 2017
Journal Name
Baghdad Science Journal
Infrared, Mid infrared and UV-Visible spectra study Cobalt chloride CoCl2. 6H2O molecule
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IR, MIR, UV – Visible spectra have been studied for Cobalt chloride molecule (CoCl2. 6H2O) compound, In wide range spectra (40000 – 410) cm-1 specially MIR range. Assignment were achieved for the fundamental vibrational bands of (CoCl2 . 6H2O ) to symmetry stretching ?1 (?^+) Anti – symmetry stretching ?3(?^+), these bands are non-degenerate , and the bending band is ?2(?) is doubly degenerate thought they have activity in IR and Raman , which explain the weakness in symmetry of this molecule, the fundamental bands for the molecule are centered at the following wave numbers (615, 685, 795, 1115, 1340, 1375, 1616.35, 2091, 2386, 2410, 3364) cm-1 which are corresponding to wave lengths (16260, 14598, 12578, 8968, 7462, 7272, 6186,

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Publication Date
Wed Jan 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Study the synergistic Effect between Nanoparticles and Spiramycin on Immunological Response Against Toxoplasmosis
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Abstract<p>This investigation was carried out to estimate the antiparasitic potential of silver and Chitosan nanoparticles loaded with spiramycin against toxoplasmosis infected. After mice injected intraperitoneal in a dose 10<sup>3</sup>viable tachyzoites for acute infection; then treated with spiramycin, chitosan nanoparticles and silver nanoparticles as a single or combined therapy given for seven days. Peritoneal fluid examination revealed a significant decrease in the number of<italic>T. gondii</italic>tachyzoites in all treated infected mice compared with infected non-treated. The combined therapy presented better results than the single one. The best effect was observed in a group of </p> ... Show More
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Publication Date
Thu Jan 31 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Activity, Profitability Indictors Analysis: A Comparsion Study among Nationality and Iraqi Insurance Company
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Reseach target the most important topic, is Activity and ProfitabilityIndictors Analysis for
Nationality and Iraqi Insurance Company, In order to stand on them ability to cover its risks
and explore the efficiency asset and its avialible resources using to determine them abilities to
profit generation from its insurance activity. The analysis was focus to examine their profit
and activity power, and test the significant differences aming them performance. Test 2
hypothese that is related and result it sign that the 2 company no has significant differences at
profitability and activity level. The research depend on coneclusion, recommended two
company to work at efficiency with cost element of insurance activity in or

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Publication Date
Tue Apr 30 2024
Journal Name
Iraqi Journal Of Science
Topology-Based Modularity and Modularity Density for Detecting Protein Complexes: A Comparative Study
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     Binary relations or interactions among bio-entities, such as proteins, set up the essential part of any living biological system. Protein-protein interactions are usually structured in a graph data structure called "protein-protein interaction networks" (PPINs). Analysis of PPINs into complexes tries to lay out the significant knowledge needed to answer many unresolved questions, including how cells are organized and how proteins work. However, complex detection problems fall under the category of non-deterministic polynomial-time hard (NP-Hard) problems due to their computational complexity. To accommodate such combinatorial explosions, evolutionary algorithms (EAs) are proven effective alternatives to heuristics in solvin

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Publication Date
Sat Aug 31 2019
Journal Name
Iraqi Journal Of Physics
Study the correlation between Sunspot Number and Solar Flux during Solar Cycle 24.
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Abstract

     In this research, a study of the behavior and correlation between sunspot number (SSN) and solar flux (F10.7) have been suggested. The annual time of the years (2008-2017) of solar cycle 24 has been adopted to make the investigation in order to get the mutual correlation between (SSN) and (F10.7). The test results of the annual correlation between SSN & F10.7 is simple and can be represented by a linear regression equation. The results of the conducted study showed that there was a good fit between SSN and F10.7 values that have been generated using the suggested mutual correlation equation and the observed data.

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Publication Date
Fri Dec 31 2021
Journal Name
Political Sciences Journal
Pakistan: The most dangerous terrorist extremism hotbed (a study information, limitations, and factors)
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   Receipt date:10/27/2021    accepted date:12/15/2021     Publication date:31/12/2021

        Creative Commons License This work is licensed under a Creative Commons Attribution 4.0 International License.

The phenomenon of extremist extremism (terrorism) was one of the most prominent issues that took a large space in the twenty-first century, in which cognitive motives were mixed with strategic and ideological motives, leading to the emergence of terrorist extremi

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