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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
Tue Jan 01 2019
Journal Name
Aip Conference Proceedings
Study of the structural and optical properties of CuAlxIn1-xTe2 thin film
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Publication Date
Thu Jun 29 2017
Journal Name
College Of Islamic Sciences
Textual jurisprudence and jurisprudence of the science of the text: Linguistic study
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The modern textual study researched the textuality of the texts and specified for that seven well-known standards, relying in all of that on the main elements of the text (the speaker, the text, and the recipient). This study was to investigate the textuality of philology, and the jurisprudence of the science of the text.

 

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Publication Date
Tue Dec 03 2024
Journal Name
Iraqi Journal Of Information And Documentation Studies
The Digital Repository of the University of Baghdad: Adescriptive and analytical study
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The research aims to identify the digital repository of the University of Baghdad, explain its features, how to register, explaining the mechanism for adding and retrieving research. In addition to identifying the number of people registered in and the number of intellectual outputs stored in it. The descriptive approach and survey methods were adopted by visiting the repository's website and the websites of the University of Baghdad's formations during the period (1-6/4/2024). The theoretical framework included an explanation of the concept of the digital repository, the importance of repositories, their features, and types, with reference to models of Iraqi, Arab, and foreign university digital repositories. The practical framework of the

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Publication Date
Sat Dec 30 2023
Journal Name
Al-mustansiriyah Journal Of Science
Study of Phenotypic and Genotypic Factors of Staphylococcus aureus Clinical Local Isolates
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The isolates of Staphylococcus aureus were isolated from patients with various infections in hospitals, the isolates were identified and accurately diagnosed by phenotypic examination and biochemical tests, as well Vitek-2, and then genetic detection and diagnosis of many of the pathogenic factors associated with Staphylococcus aureus using conventional polymerase chain reaction (PCR) and testing for association by antibiotic resistance and production of some toxins by Staphylococcus aureus. After performing analysis of statistical, it was set up that the correlation coefficient of the PCR technique using virulence genes, sensitivity test to antibiotics and other virulence factors were significant at p < 0.05, but was insignificant with the

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Publication Date
Tue Jun 01 2021
Journal Name
Iraqi Journal Of Physics
A Study of Crystallographic and DC Electrical Characteristics of PPy/Ag Nanocomposites
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ABSTRACT: Polypyrrole and polypyrrole / silver nanocomposites were fabricated by in-situ polymerization employing Ammonium Persulphate as an oxidizing agent. Nanocomposites were synthesized by combining polypyrrole and silver nanoparticles in various weight percentages (0.1%, 0.5%, 3%, 5% and 7% wt.). Crystallographic data were collected using X-ray diffraction.  PPy particles were found to have an orthorhombic symmetry. In contrast, PPy/Ag nanocomposites were reported to have monoclinic structure. The crystallite size was determined by XRD using Scherrer equation and considered to be within 49 nm range. DC conductivity of pelletized samples was evaluated in the temperature range of 323.15k to 453.15k. The conductiv

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Publication Date
Mon Oct 20 2008
Journal Name
College Of Education Ibn Al-haitham
Study of the Mechanical and Electrical Properties of Modified Unsaturated Polyester Blends
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Study of the Mechanical and Electrical Properties of Modified Unsaturated Polyester Blends

Publication Date
Tue Aug 13 2024
Journal Name
Brazilian Dental Science
Poly ether keton keton polymer deposition on laser surface structured commercial pure titanium using magnetron sputtering
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Objective: This study aimed to evaluate the effect of coating titanium (Ti) dental implant with polyether ketone ketone (PEKK) polymer using magnetron sputtering on osseointegration, trying to overcome some of the problems associated with Ti alloys. Material and Methods: Implants were prepared from grade (II) commercially pure titanium (CP Ti), then laser was used to induce roughness on the surface of Ti. PEKK was deposited on the surface of Ti implants by radiofrequency (RF) magnetron sputtering technique. The implants were divided in to three groups: without coating (Ls), with PEKK coating using argon (Ar) as sputtering gas (Ls-PEKK-Ar), and with PEKK coating using nitrogen (N) as sputtering gas (Ls-PEKK-N). All the implants were implante

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Publication Date
Mon Feb 06 2023
Journal Name
Journal Of Kufa-physics
No-Core optical fibers sensor for detecting hemoglobin concentration (HB) based on the Surface Plasmon resonance.
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In this work, a fiber-optic biomedical sensor was manufactured to detect hemoglobin percentages in the blood. SPR-based coreless optical fibers were developed and implemented using single and multiple optical fibers. It was also used to calculate refractive indices and concentrations of hemoglobin in blood samples. An optical fiber, with a thickness of 40 nanometers, was deposited on gold metal for the sensing area to increase the sensitivity of the sensor. The optical fiber used in this work has a diameter of 125μm, no core, and is made up of a pure silica glass rod and an acrylate coating. The length of the fiber was 4cm removed buffer and the splicing process was done. It is found in practice that when the sensitive refractive i

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Publication Date
Sun Dec 03 2017
Journal Name
Baghdad Science Journal
A Study of Zooplankton Community in Dukan Lake, Kurdistan Region-Iraq, with a New Record of Craspedacusta sowerbii Lankester (1880) Medusa (Cnidaria: Hydrozoa)
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A study of Zooplankton community has been carried out at four selected sites on Dukan Lake. Samples of water and zooplankton were collected monthly for the period from July 2015 to February 2016. Some physical and chemical properties of water were studied and the results showed that the air temperature were ranged from 0 to 36.16 °C, water temperature ranged from 2.83 to 34.66 °C, hydrogen ion concentration of studied sites were found to lie in alkaline side, it was ranged between 6.87 to 8.57, electrical conductivity ranged from 190.79 to 850.08 µs.cm­¹, turbidity ranged from 0.9-7.7 NTU, and dissolved oxygen from 3.3 to 6.8 mg.l-¹ while BOD5 were ranged from 0.53 to 34.66 mg.l-¹. Concerning to the zooplankton, 37 species were ident

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Publication Date
Wed Mar 04 2026
Journal Name
Al–bahith Al–a'alami
THE RESPONSIBILITY OF INDEPENDENT IRAQI NEWSPAPERS IN PROMOTING THE VALUES OF CITIZENSHIP AND NATIONAL BELONGING IN THE SOCIETY: (An Analytical Study in the Opinion Articles in the Newspapers of Al-Sabah Al-Jadeed and Al-Mada)
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The research problem stems from a chief question: “What is the nature of the responsibility that «Al-Sabah Al-Jadeed» and «Al-Mada» Newspapers have undertaken in promoting the values of citizenship and national belonging in the society? The research aims to achieve a number of goals, including: Determining the most prominent themes that were emphasized in the opinion articles in these two newspapers within the framework of the responsibility of promoting the values ​​of citizenship and national belonging in society, and revealing the most prominent topics that were discussed in opinion articles in the two sample newspapers regarding the promotion of the mentioned values. This research is a desc

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