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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 25 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Multipole Mixing Ratios of Gamma Rays From Fe(n,nγ) Fe 56 56 26 26  Reaction Using Constant Statistical Tensor Method (CST).
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The - Multiple mixing ratios of -transitions from levels of 56Fe populated in 56 56 ( , ) Fe n n Fe  ï‚¢ reactions are calculated by using const. S.T.M.  This method has been used in other works [3,7] but with pure transition or with  transitions that can be considered as pure transitionsØŒ in our work we used   This method for mixed  - transitions in addition to pure  - transitions. The experimental angular distribution coefficients a2 was used from previous works [1] in order to calculet - values. It is clear from the results that the - values are in good agreement or consistent, within associated errors, with those reported previously [1]. The discrepancies that occur

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Publication Date
Fri Jan 01 2010
Journal Name
Journal Of The College Of Languages (jcl)
Die Dimensionen der Kurzgeschichte”Steh auf, steh doch auf“ The Dimension of short story (wake, Wake) 1958 by the German writer, Heinrich Böll.
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In dieser Kurzgeschichte werden die Züge der Trümmerliteratur präzis dargestellt. Die wurde von Heinrich Böll im Jahr 1958 geschrieben. In der vorliegenden Arbeit konzentriere ich mich auf vielfältige Stoffe in Bezug auf die Lage nach dem Zweiten Weltkrieg. So gab ich dieser Arbeit einen besonderen Titel, der die Dimensionen dieser Kurzgeschichte heißt. Ich meine hier, die profunde Interpretation dieses Werkes, denn ich fand zwar hinter einigen Wörtern eine ganze Geschichte, die uns der Erzähler dadurch zeigen wollte.

So teilte ich diese Wörter (Grab, Schatten, Last, Schrei) als Dimensionen, von denen diese Arbeit umgekreist wird.

Diese Arbeit besteht aus vier Kapiteln, die aufeinander aufgebaut sind. Im ersten K

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Publication Date
Wed Feb 27 2019
Journal Name
Journal Of Nano Research
A Specific NH<sub>3</sub> Gas Sensor of a Thick MWCNTs-OH Network for Detection at Room Temperature
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NH3 gas sensor was fabricated based on deposited of Functionalized Multi-Walled Carbon Nanotubes (MWCNTs-OH) suspension on filter paper substrates using suspension filtration method. The structural, morphological and optical properties of the MWCNTs film were characterized by XRD, AFM and FTIR techniques. XRD measurement confirmed that the structure of MWCNTs is not affected by the preparation method. The AFM images reflected highly ordered network in the form of a mat. The functional groups and types of bonding have appeared in the FTIR spectra. The fingerprint (C-C stretch) of MWCNTs appears in 1365 cm-1, and the backbone of CNTs observed at 1645 cm-1. A homemade sensi

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Violet Laser Irradiation Effect on The Optical Properties of Cobalt oxide (CoO<sub>2</sub>) Thin Films deposited via Semi-Computerized Spraying System
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Abstract<p>The existing investigation explains the consequence of irradiation of violet laser on the optic properties of (CoO<sub>2</sub>) films. The film was equipped by the utilization of semi-computerized spray pyrolysis technique (SCSPT), it is the first time that this technique is used in the preparation and irradiation using a laser in this technique. From the XRD analysis, the crystalline existence with trigonal crystal system was when the received films were processed by continuous violet laser (405 nm) with power (1W) for different laser irradiation time using different number of times a laser scan (0, 6, 9, 12, 15 and 18 times) with total irradiation time(0,30,45,60,75,90 min</p> ... Show More
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Publication Date
Tue Sep 01 2020
Journal Name
Baghdad Science Journal
Uptake of Three Pharmaceuticals by Beans (Phaseolus vulgaris L.) from Contaminated Soils: امتصاص ثلاثة انواع من الادوية بواسطة نبات الفاصولياء في التربة الملوثة
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The ability of beans (Phaseolus vulgaris L.) to uptake three pharmaceuticals (diclofenac, mefenamic acid and metronidazole) from two types of soil (clay and sandy soil) was investigated in this study to explore the human exposure to these pharmaceuticals via the consumption of beans. A pot experiment was conducted with beans plants which were grown in two types of soil for six weeks under controlled conditions. During the experiment period, the soil pore water was collected weekly and the concentrations of the test compounds in soil pore water as well as in plant organs (roots, stems and leaves) were weekly determined.
The results showed that the studied pharmaceuticals were detected in all plant tissues; their concentration

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Publication Date
Sun Mar 01 2020
Journal Name
Journal Of Colloid Interface Science
Corrigendum to “Organic acid concentration thresholds for ageing of carbonate minerals: Implications for CO2 trapping/storage” [J. Colloid Interface Sci. 534 (2019) 88–94]
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Erratum for Organic acid concentration thresholds for ageing of carbonate minerals: Implications for CO2 trapping/storage.

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Publication Date
Sat Dec 30 2023
Journal Name
Basrah Journal Of Surgery
Can Hyaluronic acid gel enhance wound healing faster than Advanced Platelets Rich Fibrin following surgical removal of impacted mandibular third molars? A Randomized Controlled Trial
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Publication Date
Fri Jan 01 2021
Journal Name
Annals Of Tropical Medicine & Public Health
Newly developed method for determination of methyldopa drug using ammonium ceric (IV) nitrate by continuous flow injection analysis via homemade NAG-ADF-300-2 analyser
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A new, simple, sensitive and fast developed method was used for the determination of methyldopa in pure and pharmaceutical formulations by using continuous flow injection analysis. This method is based on formation a burgundy color complex between methyldopa andammonium ceric (IV) nitrate in aqueous medium using long distance chasing photometer NAG-ADF-300-2. The linear range for calibration graph was 0.05-8.3 mmol/L for cell A and 0.1-8.5 mmol/L for cell B, and LOD 952.8000 ng /200 µL for cell A and 3.3348 µg /200 µL for cell B respectively with correlation coefficient (r) 0.9994 for cell A and 0.9991 for cell B, RSD % was lower than 1 % for n=8. The results were compared with classical method UV-Spectrophotometric at λ max=280 n

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Publication Date
Wed Jan 01 2014
Journal Name
Journal Of The College Of Languages (jcl)
COMENTARIO ESTILÍSTICO- LITERARIO DE UN CUENTO DE JOSÉ ANTONIO GRILLO LONGORIA: “EL ALACRÁN Stylistic -Literary analysis of the story Jose Antonio Grillo Longoria: "The Scorpio"
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Al  comentar un texto literario no se llega solamente mediante el estudio de su Historia. Ese estudio sería vano, se convertiría en una simple memorización de datos, creo yo.
Comentar un texto supone comprobar las características generales de un movimiento, estilo de un autor... en otras palabras comprender con profundidad el texto literario en s
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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of The College Of Languages (jcl)
Die Wirkungen der Nachkriegsliteraur Die Kurzgeschichte " Das Brot" von Wolfgang Borchert als Beispiel Eine analytische Studie The effect of post-war literature / short story ( The Bread )
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Die Zusammenfassung :

In der  Forschung „ Die Wirkungen der  Nachkriegliteratur „ findet man einen Überblick über die Wirkungen der Literatur im Allgemeinen und besonders über die Wirkungen der Nachkriegliteratur in Deutschland. Das Kurzgeschichte „ das Brot“ von Wolfgang Borchert „  wird in dieser Forschung als Beispiel analysiuert, weil sie die Nachteile des Kriegs und ihre Wirkungen auf die Familienbeziehungen behandelt. Die Hauptfiguren der Kurzgeschichte sind ein alter Mann und seine Frau. Der Schriftsteller bestimmt die Rolle der Frauen in Deutschland. Die Frau in dieser Geschichte ist stärker als ihren Mann , denn er war lügner und schwach.

Post-war Literature has an e

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