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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 Sep 01 2024
Journal Name
Heliyon
Synthesis and characterization of some Metal ions complexes with mixed ligand of azo dye and Metformin and evaluation of its effectiveness on the growth of some pathogenic bacteria clinically isolated and study of its Toxicity on normal and cancerous Hepatocytes
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Four metal compounds mixed ligand of azo dye ligand (L) and metformin.(Met) were produced at aquatic ethanol for (1:1:1) (M:L:Met). The prepared compounds were identified by utilizing atomic absorption flame, FT.IR and UV–Vis spectrum manners as well as conductivity mensuration. These compounds was assayed of the gained datum the octahedral geometry was proposed into whole prepared complexes.Also in this research was studied represented examining the antibacterial and antifungal impact of the azo dye ligand (L), metformin.(Met) and (Co,Ni, Cu and Cd complexes) on four types of pathogenic, clinically isolated bacteria that are resistant to antibiotic, like Staphylococcus aureus, Staphylococcus epidermidis, Escherichia coli, Klebsiella pneu

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Publication Date
Thu Oct 31 2019
Journal Name
Journal Of Engineering And Applied Sciences
Feasibility Study of Applying a Pattern Waterflood Without and with Peripheral Injectors for Maximizing Oil Recovery Under Limited Water Sources Availability A Case Study of Heterogeneous Giant Carbonate Reservoir
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Publication Date
Wed Feb 18 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Estimation of soluble CD14 level in saliva of patients with different periodontal conditions and its correlation with periodontal health status
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Background: Cluster of differentiation 14 (CD14) is a serum/cell surface glycoprotein; and it is a pattern recognition receptor. CD14 expressed on the surface of various cells, or it found soluble in saliva and other body fluids. It has been proposed that soluble CD14 (sCD14) may play a protective role by controlling Gram negative bacterial infections through its capacity to bind lipopolysaccharide. This study was conducted to assess the level of soluble CD14 in saliva of patients with different periodontal diseases and healthy subjects and determine its correlation with clinical periodontal parameters. Materials & Methods: A total of 80 subjects, age ranged (25-50) years old, divided into three main groups, group ? consisted of 45 chronic

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Publication Date
Thu Apr 04 2024
Journal Name
Iraqi Journal Of Applied Physics
Experimental Investigation on Mechanical and Physical Properties of Hybrid Plastic/Wood Composites as Echo-friendly Structural and Decorative Materials
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This study focuses on producing wood-plastic composites using unsaturated polyester resin reinforced with Pistacia vera shell particles and wood industry waste powder. Composites with reinforcement ratios of 0%, 20%, 30%, and 40% were prepared and tested for thermal conductivity, impact strength, hardness, and compressive strength. The results revealed that thermal conductivity increases with reinforcement, while maintaining good thermal insulation, reaching a peak value of 0.633453 W/m·K. Hardness decreased with increased reinforcement, reaching a minimum nominal hardness value of 0.9479. Meanwhile, impact strength and compressive strength improved, with peak values of 14.103 k/m² and 57.3864568 MPa, respectively. The main aim is to manu

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Publication Date
Fri Nov 15 2024
Journal Name
Alustath Journal For Human And Social Sciences
Ayad Akhtar's The Who and the What: Challenging Patriarichal, Cultural and Social Traditions as a Kind of Cruel Optimism
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This research explores the concept of cruel optimism in the context of challenging patriarchal, cultural, and social traditions in Ayad Akhtar’s The Who and the What. Cruel optimism, a term coined by Lauren Berlant, refers to the paradoxical attachment to positive aspirations that may ultimately obstruct personal fulfillment and well-being. This study examines how individuals who resist patriarchal norms and entrenched cultural traditions often face significant emotional, psychological, and social challenges. Through a multidisciplinary approach, including literary analysis, sociological perspectives, and psychological insights, the research delves into the lived experiences of those who strive for autonomy, equality, and self-realization

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Publication Date
Mon May 01 2017
Journal Name
Spectrochimica Acta Part A: Molecular And Biomolecular Spectroscopy
Extraction, preparation and application of pigments from Cordyline fruticosa and Hylocereus polyrhizus as sensitizers for dye-sensitized solar cells
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Publication Date
Fri Jun 01 2018
Journal Name
Journal Of The College Of Languages (jcl)
L’imaginaire de l’épidémie dans La Peste d’Albert Camus et Le Choléra de Nazik al-Malaika The Imagination of Epidemic in Alber Kamo's Novel " Plague" and Nazik Al-Malaekah's poem "Cholera"
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The present study deals with the story of Epidemic in two literary works issued in the same year (1947). One of them is a novel titled "Plague" written by the French writer Alber Kamo, the second is a poem of the Iraqi poetess Nazik Al-Malaekah. The research reflects a contrastive study of the war vision in the two works as both writers used science to serve literature by using Epidemic as a metaphor to refer to the dangers that the societies faced.

The problem of the present research lies in answering the question about the reason that makes the two writers use metaphor while narrating the issues of the society instead of mentioning them directly and illuminate what implications do the narrative style of Epidemic story have and

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Publication Date
Mon Sep 23 2024
Journal Name
Medical Journal Of The Islamic Republic Of Iran
The Association of Neutrophil to Lymphocyte Ratio and Other Complete Blood Count Parameters with Global Registry of Acute Coronary Events Risk Score in Patients with Non-ST Segment Elevation – Acute Coronary Syndrome: A Single-Center Study
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Publication Date
Sun Apr 30 2023
Journal Name
Iraqi Geological Journal
Evaluating Machine Learning Techniques for Carbonate Formation Permeability Prediction Using Well Log Data
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Machine learning has a significant advantage for many difficulties in the oil and gas industry, especially when it comes to resolving complex challenges in reservoir characterization. Permeability is one of the most difficult petrophysical parameters to predict using conventional logging techniques. Clarifications of the work flow methodology are presented alongside comprehensive models in this study. The purpose of this study is to provide a more robust technique for predicting permeability; previous studies on the Bazirgan field have attempted to do so, but their estimates have been vague, and the methods they give are obsolete and do not make any concessions to the real or rigid in order to solve the permeability computation. To

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Publication Date
Mon Dec 25 2017
Journal Name
Al-khwarizmi Engineering Journal
A new Cumulative Damage Model for Fatigue Life Prediction under Shot Peening Treatment
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 Abstract

In this paper, fatigue damage accumulation were studied using many methods i.e.Corton-Dalon (CD),Corton-Dalon-Marsh(CDM), new non-linear model and experimental method. The prediction of fatigue lifetimes based on the two classical methods, Corton-Dalon (CD)andCorton-Dalon-Marsh (CDM), are uneconomic and non-conservative respectively. However satisfactory predictions were obtained by applying the proposed non-linear model (present model) for medium carbon steel compared with experimental work. Many shortcomings of the two classical methods are related to their inability to take into account the surface treatment effect as shot peening. It is clear that the new model shows that a much better and cons

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