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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
Mon Nov 17 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of tissue displacement in posterior palatal seal area with different impression techniques with varying palatal forms
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Background: This study was designed to measure the displacement pattern of posterior palatal seal (pps) area in different forms of the palate and with different impression techniques. Materials and method: This study was used to measure the displacement pattern of (pps)in different palatal shapes by using different impression materials Korrecta wax No.4,Green compound and design of House for pps for each palatal forms by using a 3D Scanner of CAD/CAM and measuring the distance between 2 points in pps area by using Caural Threw. Result: The results show highly significant differences between these techniques and the control group (impression with light body) Conclusion: The physiological impression technique of pps with Korecta wax no.4

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Publication Date
Mon Aug 19 2024
Journal Name
Chemical Papers
In vitro and in silico evaluation of 4'-hydroxy-[1,1'-biphenyl]-4-carbohydrazide Schiff base and oxadiazole derivatives targeting EGFR allosteric site
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Publication Date
Wed Jun 01 2022
Journal Name
Applied Energy
Novel mathematical modeling, performance analysis, and design charts for the typical hybrid photovoltaic/phase-change material (PV/PCM) system
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Publication Date
Wed Jun 01 2022
Journal Name
Applied Energy
Novel mathematical modeling, performance analysis, and design charts for the typical hybrid photovoltaic/phase-change material (PV/PCM) system
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Publication Date
Fri Dec 15 2023
Journal Name
Iraqi Journal Of Laser
D-shape Optical Fiber Development and Enhancement as a Refractive Indices Sensor Using Surface Plasmon Resonance
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This article showcases the development and utilization of a side-polished fiber optic sensor that can identify altered refractive index levels within a glucose solution through the investigation of the surface Plasmon resonance (SPR) effect. The aim was to enhance efficiency by means of the placement of a 50 nm-thick layer of gold at the D-shape fiber sensing area. The detector was fabricated by utilizing a silica optical fiber (SOF), which underwent a cladding stripping process that resulted in three distinct lengths, followed by a polishing method to remove a portion of the fiber diameter and produce a cross-sectional D-shape. During experimentation with glucose solution, the side-polished fiber optic sensor revealed an adept detection

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Publication Date
Wed Mar 15 2023
Journal Name
Al-academy
Active design and its principles in industrial product design
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 The problem of the research came through the following question (what is the effectiveness of active design in contemporary industrial products), and it emphasized the importance of research to make society with its members in a positive state of activity, and what can help the industrial product design to achieve this, but the goal of the study is (determining the characteristics and principles of design Active and its effectiveness in the industrial product), and the study was determined by industrial products related to daily, recreational and sports activity, The researcher relied on a form to determine the axes of analysis for the sample models, in order to reach the results of the research, the most important of which are: Realiz

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Publication Date
Thu Jun 25 2020
Journal Name
International Journal Of Drug Delivery Technology
The Effects of Salvia officinalis Gel as an Adjunct to Scaling and Root Planning in Patients with Periodontitis (Clinical and Immunological Study)
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Background: Phytotherapy is the usage of herbal species with medicinal properties for the management of various diseases. Gingivitis and periodontitis are diseases that involve the role of both the bacteria and the host immune response. Over the years, various researches have shown the importance of herbal products in the management of periodontal diseases. Aims of the study: To evaluate the efficacy of locally applied Salvia officinalis gel as adjunctive in the treatment of chronic periodontitis. Subjects and methods: Fourteen patients (10 males and 4 females) with chronic periodontitis were enrolled in the present study with total number of twenty-eight periodontal pockets utilizing a split mouth design, the pockets were divided i

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Publication Date
Sun Mar 13 2011
Journal Name
Baghdad Science Journal
Effect of Diclofenac (Voltaren) in histological structure of kidney in male Rabbits (Oryctolagus cuniculus )
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This study was designed to know the effect of Diclofenac sodium (voltaren) drug on the histological composition of kidney in domestic rabbits . Twelve adult males with (1.4) kg weight . The first group of animals administrated orally by 1 ml of Voltaren with 6 mg/kg , while the second group with (1) ml of distal water (as control group ) . the administrated continue for (60) days sequentially. The treatment with voltaren showed pathological cases in tissues and cells of kidney including necrosis, infilteration ,congestion in blood vessels edema.Also epithelial separation in kidney tubules in comparison with control group Conclusion from the above results, revealed that voltaren had negative effects on the kidn

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Publication Date
Mon Jan 01 2018
Journal Name
African Journal Of Hospitality, Tourism And Leisure
An analytical study of the strategic flexibility variation as a function of the dynamic capabilities based on supply chain management (Case study: The General Petroleum Products Distribution Company in Baghdad)
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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Loading and Activating a Carbon Surface and Applied for Congo Red Adsorption, Kinetic Study
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Abstract<p>this paper contains preparation of Active carbon surface (AC) from pro so millet grain husks and Loading and activating by Iron oxide and hydrogen peroxide sequentially to obtain surface (ACIPE). The changes of previous processes on Active carbon surface were diagnosed by Fourier transform infrared spectroscopy (FTIR) and Scanning electron microscopy ( SEM ). These surfaces (AC and ACIPE ) were using as adsorbent for removing of congo red dye from aqueous solutions under certain conditions through batch system. More than one kinetic model was applied to congo red dye adsorption process and it was found that the most kinetic model applied to it is a model ( pseudo second order model). </p> ... Show More
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