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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 Jun 06 2025
Journal Name
Journal Of Discrete Mathematical Sciences And Cryptography
Some parameters for the resize graph of G2(4)
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Topological indices provide important insights into the structural characteristics of molecular graphs. The present investigation proposes and explores a creative graph on a finite group G, which is known as the RIG. This graph is designated as ΓRS G2(4) indicating a simple undirected graph containing elements of G. Two distinct ertices are regarded as nearly the same if and only if their sum yields a non-trivial involution element in G. RIGs have been discovered in various finite groups. We examine several facets of the RIG by altering the graph through the conjugacy classes of G. Furthermore, we investigate the topological indices as applications in graph theory applying the distance matrix of the G2(4) group.

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Publication Date
Sat Mar 30 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Adsorption of Phenol from Aqueous Solution using Paper Waste
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The exploitation of obsolete recyclable resources including paper waste has the advantages of saving resources and environment protection. This study has been conducted to study utilizing paper waste to adsorb phenol which is one of the harmful organic compound byproducts deposited in the environment. The influence of different agitation methods, pH of the solution (3-11), initial phenol concentration (30-120ppm), adsorbent dose (0.5-2.5 g) and contact time (30-150 min) were studied. The highest phenol removal efficiency obtained was 86% with an adsorption capacity of 5.1 mg /g at optimization conditions (pH of 9, initial phenol concentration of 30 mg/L, an adsorbent dose of 2 g and contact time of 120min and at room temperature).

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Publication Date
Fri Mar 14 2003
Journal Name
Journal Of Engineering
Slope Stability of Embankments by the Finite Element Method
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Publication Date
Wed Feb 10 2021
Journal Name
مجلة العلوم القانونية
The Civil liability of tobacco companies for smoking damage
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Tobacco products of all kinds are harmful to public health, so legislation has paid great attention to regulating the process of tobacco production and distribution, whether at the level of national or international legislation, in a way that achieves legal protection for these products, so the establishment of civil liability for tobacco companies as a result of harm to the smoker The positive and the negative provoked a jurisprudential dispute due to the specificity of the work of these companies, and the jurisprudence differed in the legal nature of tobacco companies ’liability between contractual and tort liability in a way that enables the injured smoker to obtain his right to compensation.

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Publication Date
Sun Dec 14 2014
Journal Name
Al-khwarizmi Engineering Journal
Determination of Optimum Welding Parameters for FSW AA2024-T351
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Abstract

Friction stir welding is a relatively new joining process, which involves the joining of metals without fusion or filler materials. In this study, the effect of welding parameters on the mechanical properties of aluminum alloys AA2024-T351 joints produced by FSW was investigated.

Different ranges of welding parameters, as input factors, such as welding speed (6 - 34 mm/min) and rotational speed (725 - 1235 rpm) were used to obtain their influences on the main responses, in terms of elongation, tensile strength, and maximum bending force. Experimental measurements of main responses were taken and analyzed using DESIGN EXPERT 8 experimental design software which was used to develop t

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Publication Date
Tue Jun 01 2021
Journal Name
Iraqi Journal Of Physics
Synthesis of Cinnamon Nanoparticles by Using Laser Ablation Technique
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    The natural  polyphenolic  compound that cinnamon contains is well known for its various biological activities, a broad variety of pharmacological and therapeutic properties.  Diversified biomedical and pharmacological applications benefit from organic nanoparticles with controlled properties. Bioactive and non-toxic, cinnamon nanoparticles (CNPs) can be effective antibacterial agents. Driven by this idea, we prepared spherical CNPs using liquid (PLAL) pulse laser ablation technique and defined those NPs. Using Q-switched Nd : YAG With a wavelength of 1064 nm  pulse laser of constant energy 500 mj , And different laser pulses ( 250 , 500 , 750 , 1000 ) pulse /sec a pure cinnamon target submerged in

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Publication Date
Sun Feb 10 2019
Journal Name
Journal Of The College Of Education For Women
People of China's Economic Diplomacy Toward Japan 1949-1972
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Chinese policy was characterized in general toward Japan caution and fear and try to
mobilize all energies and alliances possible in order to interact and deal with that neighbor
foe, has that policy been in all its aspects to the enticements of regional and local conflicts, as
well as international variables that were the hardest and most influential on them.
The importance of the choice of the People of China's economic diplomacy toward the
study of Japan during the period of the Cold War is that each of them was in transition, China
at that time was barely beyond the midst of a civil war (1945-1949) led to the split into two
states: China, led by the People Mao Tse-Tung and Beijing as its capital, the National Chi

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Publication Date
Sun Jan 01 2023
Journal Name
Aip Conference Proceedings
Estimation of (S-S) reliability for inverted exponential distribution
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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
The effect of Nitrofurantoin on liver on Albino mice
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the current study Included, evaluation the impact of Nitrofurantoin drug on liver in albino mice, 128 male albino mice have been used . Animals treared with (150,200 Mg/Kg) for 8 weeks . NFI caused histological changes in liver represented by , swelling of hepatocytes, disappearance of radial arrangement , vaculation of liver cells , increasing of kupffer cells and appearance of giant cells. NFT caused Congestion of blood vessels and infiltration of inflammatory cells in liver in all used concentrations.

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Publication Date
Thu Dec 21 2023
Journal Name
Mathematical Modelling Of Engineering Problems
Enhancing Spatial Accuracy of OpenStreetMap Data: A Geometric Approach
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OpenStreetMap (OSM), recognised for its current and readily accessible spatial database, frequently serves regions lacking precise data at the necessary granularity. Global collaboration among OSM contributors presents challenges to data quality and uniformity, exacerbated by the sheer volume of input and indistinct data annotation protocols. This study presents a methodological improvement in the spatial accuracy of OSM datasets centred over Baghdad, Iraq, utilising data derived from OSM services and satellite imagery. An analytical focus was placed on two geometric correction methods: a two-dimensional polynomial affine transformation and a two-dimensional polynomial conformal transformation. The former involves twelve coefficients for ad

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