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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
Thu May 15 2025
Journal Name
Journal Of Animal Health And Production
Functional and Histological Study of Liver in Adult Rats Treated with Different Doses of Melatonin
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his study aimed to evaluate the effects of different doses of melatonin on liver function in adult rats. Eighteen Wistar adult albino rats (Rattus norvegicus), approximately 13–16 weeks old and weighing 230 ± 10 g, were randomly divided into three groups (n=6 per group) and treated orally for 30 days as follows: Group A1 received 10 mg/kg body weight (B.W) of melatonin; Group A2 received 20 mg/kg B.W of melatonin; and the control group (Group A) received distilled water. At the end of the treatment period, blood samples were collected via cardiac puncture, and serum was separated for biochemical analysis. Parameters assessed included oxidative stress markers (malondialdehyde (MDA), reduced glutathione (GSH)) and liver enzymes (aspa

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Publication Date
Thu Sep 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Determination of Surface Roughness and Accuracy of Alginate Impression Material Disinfected by Immersion
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Background: This study was conducted to evaluate the surface roughness and dimensional accuracy of commercially obtainable alginate impression material in terms of imbibition after immersion in two different media. Materials and method: Two disinfecting agents, ethanol 70% and povidone-iodine 4%, were used to access the dimensional accuracy and surface roughness of alginate impression material. Weights of specimen discs of alginate impressions were measured before and immediately after immersion to gain a measure of imbibition. For surface roughness, disinfected specimens rectangle was examined before and after disinfection. Results: Minimal changes in weight were observed after disinfection, but a statistically non-significant differenc

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Publication Date
Wed Jun 01 2022
Journal Name
Journal Of The College Of Languages (jcl)
A comparative study of the pivotal characters in the novel "Al-Shahz" and the script "Hamoon": بررسی تطبیقی شخصیت¬های محوری در رمان «الشحّاذ» و فیلم‌نامۀ «هامون»
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The novel is the revelation of the attitudes of every age. And the writers do not know the winner of their stroke to express these events، The research has been working on a descriptive-analytical approach based on the American Comparative School، Al-Shahez's novel explores the work of the nobly and the film by Hamoun by Dariush Mehrjui By relying on the main characters of these two narratives, they depict a picture of Egypt and Iran From the symbolic lines of these works. In fact, the authors of this research have tried to initiate the introduction and analysis of these two works In fact, the authors of this research have tried to initiate the introduction and analysis of these two works.

 The results of the research show that

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Publication Date
Tue Mar 01 2022
Journal Name
Journal Of Hydrology
Boosted artificial intelligence model using improved alpha-guided grey wolf optimizer for groundwater level prediction: Comparative study and insight for federated learning technology
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Publication Date
Tue Oct 18 2022
Journal Name
Journal Of Research In Medical And Dental Science
Assessment of Salivary Macrophage Inflammatory Protein-1 Alpha Level in Different Stages of Periodontitis
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Assessment of Salivary Macrophage Inflammatory Protein-1 Alpha Level in Different Stages of Periodontitis, Riyam Muthanna Muhammed*, Hadeel Mazin Akram

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Publication Date
Tue Aug 15 2023
Journal Name
Al-academy
Reading beauty through the views of philosophers and its reflection in graphic design
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The creative production of the philosophy of beauty in artistic works constitutes a step towards development and progress by meeting the growing and changing needs of humanity according to various factors, including those related to the human situation and others related to technical outputs, as well as the multiplicity of the field for the emergence of new artistic currents and movements concerned with graphic production and communication and communication processes that It is associated with imagination and freedom from social and cultural constraints, in which the design production seeks to link more realistic intellectual contents with the achievements of the creative artwork as a communication system to involve the recipient (the vi

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Publication Date
Fri Feb 08 2019
Journal Name
Iraqi Journal Of Laser
Design and Simulation of Optical Element Use in Solid State Blue Laser Source
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Solid state blue laser source is a solid state laser include generation of IR laser light 1064 nm and companied with other wavelength 810 nm that invented from other active medium (Tm:ZBLAN) and non-linear crystal (CLBO) are used to generate fourth harmonic of the resultant wavelength 1874 nm that is blue laser light of 460nm. Several optical component have been designed by multilayer dielectric structure and anti reflection coating analysis. By using MATLAB soft ware, the simulation done and used the following non linear material (ZrO2, HfO2, MgO, SiO, Ta2O5 CaF2) and other linear material (ZnO, MgF2, GaAs, AlAs, BaF2, LiF, TiO2) as coating material. The result showed that as more quarter wave layers are added to the structure, the refl

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Publication Date
Tue Feb 01 2022
Journal Name
Journal Of Engineering
Design And Analysis Performance of Liquid Petroleum Gases System in Residential Building; Review
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Liquefied petroleum gases (LPG) consist of hydrocarbons obtained by refining crude oil, either from propane or butane or a mixture of the two. There are often other components such as propylene, butylene or other hydrocarbons, but they are not the main component. The study aims to review previous studies dealing with designing an LPG system to deliver gas to residential campuses and buildings. LPG is extracted from natural gas NG by several processes, passing through fractionation towers and then pressuring into CNG storage tanks. Gas contains several problems, including gas leakage through the pipes and leads to fires or explosions in LPG storage and distribution tanks, so safety conditions were taken in the design and implementation. T

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Publication Date
Wed Mar 15 2023
Journal Name
Al-academy
Kinetic diversity and its effectiveness in the formal variables of industrial product design
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The formal diversity in designs is achieved by creating shapes and lines with a distinct movement pattern, which are preceded by mental processes. The greatest source of diversity in design in general and industrial design in particular is the creation of multiple directions for the completion of designs and the diversification of intellectual proposals for the design idea. The human activity that takes place around us in various fields of life takes place due to the diversity of movement in the form of the design product and its effectiveness through the dynamic diversity in the form, which differs in the methods of designing and showing it. He invents material value as a distinct artistic product that he owns A specific form or system

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Publication Date
Tue Jun 15 2021
Journal Name
Al-academy
Symbolic values and aesthetics in the design of interior spaces: بان أحمد إبراهيم
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The current research deals with studying the aesthetics of symbolic values in the design of internal spaces and their connotations through their existence as a material value, as well as the symbolic meanings and their connotations that touch the spiritual and emotional side of the human being as an intangible value, and the research included four chapters, so the research problem was embodied by the following question (What is the role of values Symbolism and aesthetics in the design of interior spaces)? Therefore, the aim was to clarify the role of symbolic values and their aesthetics in the design of internal spaces. The first chapter included the importance of research, the need for it, the limits of the research and its terminology.

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