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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
Wed Jan 01 2014
Journal Name
Journal Of The College Of Languages (jcl)
بررسيترجمه‌آيات مشابه در قرآن کريم (با توجه به ترجمه غلامعلي حداد عادل) Translation of the same verses of the Holy Quran
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در قرآن کريم آياتي وجود دارد که يک يا چند بار به صورت کاملا مشابه در يک سوره و يا چند سوره، تکرار شده است. يکي از مسائل مهم در ترجمه قرآن کريم، ترجمه اين‌گونه آيات است، از آنجا که مشابه بودن اين آيات از روي حکمت الهي است، مترجمان نيز بايد در ترجمه خود اين مسأله را رعايت کرده و براي آيات مشابه ترجمه‌اييکسان ارائه کنند. از طرفي ممکن است تفاوت در ترجمه، مفهوم آيه را نيز تحت تأثير قرار دهد و براييک آيه مشابه دو مفهوم

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Publication Date
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Science
The Adsorption of Some Trace Heavy Metals from Aqueous Solution Using Non Living Biomass of Sub Merged Aquatic Plant Ceratophyllum demersum
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Heavy metals contamination in aquatic ecosystems is considered one of the most important threats of aquatic life. Submerge aquatic plants Ceratophyllum demersum in its non living form used for the removal of trace elements. This article studied the ability of the fine powder of C.demersum for the removal of some heavy metals (HM) like copper, cadmium, lead and chrome from aqueous solution with in variable experimental factors. The study occupy two treatments the first included different hydrogen ions pH within a range of 4, 5,6and 8 with a constant HM concentration (1000 ppm).While the second treatment represented by using variable HM concentrations within a range of (250,500,750and 1000 ppm) with a constant pH=7.In both treatments the a

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Publication Date
Mon Oct 03 2022
Journal Name
Physica Scripta
Radiation shielding properties of Cd-Bi-Pb-Zn-borate glasses: influence of Bi<sub>2</sub>O<sub>3</sub> activation
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Abstract<p>We report the detail characterizations and <italic>γ</italic>-radiation protecting characteristics of some new types of cadmium (Cd)-bismuth (Bi)-lead (Pb)-zinc (Zn)-borate glasses of the form (70-x)B<sub>2</sub>O<sub>3</sub>-10ZnO-10PbO-10CdO-xBi<sub>2</sub>O<sub>3</sub> (with x = 0 to 20 mol%) synthesized via melt-quenching process. The influence of various Bi<sub>2</sub>O<sub>3</sub> contents on the <italic>γ</italic>-radiation shielding traits of the obtained glass samples was evaluated by exposing them at different <italic>γ</italic>-ray energies (0.356, 0.662, 1.173, and 1.33 MeV) whic</p> ... Show More
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Publication Date
Wed Mar 18 2020
Journal Name
International Journal Of Research In Social Sciences And Humanities
THE EFFECT OF USING THE SCHOOL THEATER ON LEARNING SOME SKILLS OF THE GROUND MOVEMENT MAT GYMNASTIC ART FIFTH GRADE PRIMARY
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Publication Date
Wed Aug 10 2022
Journal Name
Ibero-american Journal Of Exercise And Sports Psychology
The impact of applying the K-W-L self-scheduling technique on first-year intermediate students' learning of basic volleyball skills
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The impact of applying the K-W-L self-scheduling technique on first-year intermediate students' learning of basic volleyball skills, Ayad Ali Hussein*, Israa Fouad Salih

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Publication Date
Thu May 08 2025
Journal Name
Asian Journal Of Advanced Research And Reports
Green Chemistry Strategies to Enhance the Thermal Stability of PVC: A State-of-the-Art Overview on Plant Oil-Derived Stabilizers
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Polyvinyl chloride (PVC) finds use in various industries due to its versatility but is not thermostable, serving as a barrier to causing degradation and release of hydrochloric acid (HCl) under heat stress conditions. Lead and organotin compounds have traditionally been used for stabilizer purpose to discourage such degradation but pose serious ecological as well as health risks. As a counter measure, bio-based stabilizers from plant oils have become popular as a green and sustainable alternative. This review looks back at recent developments in plant oil-based stabilizers for PVC, focusing on the mechanisms of stabilization, sustainability, and cost-effectiveness. We review plant oils such as tung oil, castor oil, and soybean oil,

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Publication Date
Tue May 05 2015
Journal Name
International Journal Of Research In Pharmacy And Chemistry
NEW APPROACH FOR DETERMINATION OF MEBEVERINE BY QUENCHED FLUORESCENCE OF ANALYTICALLY INTERESTED SPECIES USING CONTINUOUS FLOW INJECTION LASER DIODE FLUORIMETER ANALYSER
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The proposed method is sensitive, simple , fast for the determination of mebeverine hydrochloride in pure form or in pharmaceutical dosage . Using Homemade instrument fluorimeter continuous flow injection analyser with solid state laser (405 nm) as a source. Where it is based upon the fluorescence of fluorescein sodium salt and quenching effect of fluorescence by mebeverine in aqueous medium. The calibration graph was linear in the concentration range 0.05 to10 mMol.L-1 (r= 0.9629) with relative standard deviation (RSD%) for 1 mMol.L-1mebeverine solution was lower than 3% (n=6). Three pharmaceutical drugs were used as an application for the determination of mebeverine. A comparison was made between the newly developed method of analysis wit

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Publication Date
Thu Jun 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
The Effect of the Corona Pandemic (covid-19) on the Quality of the Auditor’s Reporting by Application to Iraqi Economic Units
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Abstract:

     The research aims to shed light on the Corona pandemic and its repercussions on the global economy in general, and on the activities of Iraqi economic units in particular. It also aims to show the impact of the auditor’s reporting on the effects of the Corona pandemic on economic units and its reflection on the quality of his reporting. To achieve the objectives of the research, the researcher prepared a questionnaire according to the five-point Likert scale and took into account in its preparation compatibility with the characteristics of the study community, and that the target community for this questionnaire are the economic units listed in the Iraq Stock Exchange that have complet

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Publication Date
Wed Jun 01 2022
Journal Name
Iraqi Journal Of Physics
Effects of Hydrogen Peroxide Concentration on Properties of Black Silicon Fabricated by Two-Step Silver-Assisted Wet Chemical Etching for Photovoltaics
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Crystalline silicon (c-Si) has low optical absorption due to its high surface reflection of incident light. Nanotexturing of c-Si which produces black silicon (b-Si) offers a promising solution. In this work, effect of H2O2 concentrations towards surface morphological and optical properties of b-Si fabricated by two-step silver-assisted wet chemical etching (Ag-based two-step MACE) for potential photovoltaic (PV) applications is presented. The method involves a 30 s deposition of silver nanoparticles (Ag NPs) in an aqueous solution of AgNO3:HF (5:6) and an optimized etching in HF:H2O2:DI H2O solution under 0.62 M, 1.85 M, 2.47 M, and 3.7 M concentrations of H2O<

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Publication Date
Tue Oct 25 2022
Journal Name
Aip Conference Proceedings
Consequence of violet laser irradiation on the optical properties of mawsoniteCu6Fe2SnS8 [CFTS] thin films deposited via semi-computerized spray pyrolysis technique
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