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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 Jun 01 2025
Journal Name
Journal Of Discrete Mathematical Sciences And Cryptography
Some results on the non-zero divisor graphs of Zn
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In this work, we study several features of the non-zero divisor graphs (ℵZD- graph) for the ring Zn of integer modulo n. For instance, the clique number, radius, girth, domination number, and the local clustering coefficient are determined. Furthermore, we present an algorithm that calculates the clique number and draws the non-zero divisor for the ring Zn.

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Publication Date
Tue Jun 04 2024
Journal Name
Computation
High-Performance Krawtchouk Polynomials of High Order Based on Multithreading
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Orthogonal polynomials and their moments serve as pivotal elements across various fields. Discrete Krawtchouk polynomials (DKraPs) are considered a versatile family of orthogonal polynomials and are widely used in different fields such as probability theory, signal processing, digital communications, and image processing. Various recurrence algorithms have been proposed so far to address the challenge of numerical instability for large values of orders and signal sizes. The computation of DKraP coefficients was typically computed using sequential algorithms, which are computationally extensive for large order values and polynomial sizes. To this end, this paper introduces a computationally efficient solution that utilizes the parall

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Publication Date
Thu Jan 30 2020
Journal Name
Journal Of Engineering
Flexural Behavior of Fiber Reinforced Self-Compacting Rubberized Concrete Beams
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The massive growth of the automotive industry and the development of vehicles use lead to produce a huge amount of waste tire rubber. Rubber tires are non-biodegradable, resulting in environmental problems such as fire risks. In this search, the flexural behavior of steel fiber reinforced self-compacting concrete (SFRSCC) beams containing different percentages and sizes of waste tire rubbers were studied and compared them with the flexural behavior of SCC and SFRSCC. Micro steel fiber (straight type) with aspect ratio 65 was used in mixes. The replacement of coarse and fine aggregate was 20% and 10% with chip and crumb rubber. Also, the replacement of limestone dust and silica fume was 50%, 25%, and 12% with ground rubbe

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Publication Date
Sun Jul 31 2022
Journal Name
Iraqi Geological Journal
A Review of Historical Studies for Water Saturation Determination Techniques
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Water saturation is the most significant characteristic for reservoir characterization in order to assess oil reserves; this paper reviewed the concepts and applications of both classic and new approaches to determine water saturation. so, this work guides the reader to realize and distinguish between various strategies to obtain an appropriate water saturation value from electrical logging in both resistivity and dielectric has been studied, and the most well-known models in clean and shaly formation have been demonstrated. The Nuclear Magnetic Resonance in conventional and nonconventional reservoirs has been reviewed and understood as the major feature of this approach to estimate Water Saturation based on T2 distribution. Artific

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Publication Date
Sat Apr 03 2021
Journal Name
Lubricants
UV-Visible Spectrophotometer for Distinguishing Oxidation Time of Engine Oil
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Samples of gasoline engine oil (SAE 5W20) that had been exposed to various oxidation times were inspected with a UV-Visible (UV-Vis) spectrophotometer to select the best wavelengths and wavelength ranges for distinguishing oxidation times. Engine oil samples were subjected to different thermal oxidation periods of 0, 24, 48, 72, 96, 120, and 144 hours, resulting in a range of total base number (TBN) levels. Each wavelength (190.5 – 849.5 nm) and selected wavelength ranges were evaluated to determine the wavelength or wavelength ranges that could best distinguish among all oxidation times. The best wavelengths and wavelength ranges were analyzed with linear regression to determine the best wavelength or range to predict oxidation t

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Publication Date
Mon Jan 01 2018
Journal Name
Aip Conference Proceedings
Effect of gamma irradiation on the TlBa2Ca2Cu3O9-δ superconducting properties
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Publication Date
Wed Sep 24 2025
Journal Name
Dijlah Journal Of Medical Sciences P-issn:3078-3178, E-issn:3078-8625
pdf Review Article Biochemical Impact of Trace Elements on Metabolism
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Numerous trace elements, notably metals, are essential for the normal functioning of several biological reactions, especially as enzyme cofactors. Several Trace elements refer to essential micronutrients required in minimal quantities for certain biological functions pertaining to human metabolism, albeit their minimal concentrations in the organism. Nonetheless, our understanding of this topic is considerably restricted, and emerging insights into their metabolic functions necessitate contributions and have implications across various domains, encompassing nutritional chemistry, with a focus on analytical chemistry, biological sciences, medicine, pharmacology, and agricultural sciences. 

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Publication Date
Wed Sep 24 2025
Journal Name
Dijlah Journal Of Medical Sciences P-issn:3078-3178, E-issn:3078-8625
pdf Review Article Biochemical Impact of Trace Elements on Metabolism
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Numerous trace elements, notably metals, are essential for the normal functioning of several biological reactions, especially as enzyme cofactors. Several Trace elements refer to essential micronutrients required in minimal quantities for certain biological functions pertaining to human metabolism, albeit their minimal concentrations in the organism. Nonetheless, our understanding of this topic is considerably restricted, and emerging insights into their metabolic functions necessitate contributions and have implications across various domains, encompassing nutritional chemistry, with a focus on analytical chemistry, biological sciences, medicine, pharmacology, and agricultural sciences. 

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Publication Date
Wed Jun 07 2023
Journal Name
Journal Of Educational And Psychological Researches
Multiple Intelligence Test Item Selection-Based on Howard Gardner's MI Model Using a Generalized Partial Estimation Model: Ministry of Education \ Karkh First Directorate of Education
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The aim of the research is to examine the multiple intelligence test item selection based on Howard Gardner's MI model using the Generalized Partial Estimation Form, generalized intelligence. The researcher adopted the scale of multiple intelligences by Kardner, it consists of (102) items with eight sub-scales. The sample consisted of (550) students from Baghdad universities, Technology University, al-Mustansiriyah university, and Iraqi University for the academic year (2019/2020). It was verified assumptions theory response to a single (one-dimensional, local autonomy, the curve of individual characteristics, speed factor and application), and analysis of the data according to specimen partial appreciation of the generalized, and limits

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Publication Date
Wed May 18 2016
Journal Name
Al-academy
Aesthetic dimension to the formation of postmodern: إيهاب احمد عبد الرضا
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Find taught dimension aesthetic in the formation of post-modernism, which is one of the themes of aesthetics in the stream of postmodernism, is problematic because of the lack of provisions and fixed values reinforce the concept of beauty, and put done technical plastic in the circle of evaluation and judgment aesthetic, this research as an attempt to reveal the aesthetic concepts that can be drawn from artistic experiments in the formation of post-modernism, through the development of those concepts viable mainstream.
Search contains four chapters: the first chapter includes a general approach to the research, has been showcasing the research problem and the importance of research and goal of Search: detection dimension aesthetic in

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