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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 Mar 01 2000
Journal Name
Al-rafidain Collage Conference
The Modification of Median Filter to use as noise reduction procedure
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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Cephalothin as a Carrier of 6-Mercaptopurine for Targeting Cancer Tissues
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A lower extracellular pH is one of the few well-documented physiological differences between tumour and normal tissues. On the other hand, elevated glutathione (GSH) level has been detected in many tumours compared with healthy surrounding tissues. The compound II: 3-(9H-purin-6-yl-thio) carbonothionyl methyl-8-oxo-7-(2-thiophen-2-yl) acetamido-5-thia-1-azabicyclo-4-octo-ene-carboxylic acid was a cephalothin derivative contain 6-mercaptopurine (6-MP). Compound II react with general base catalysis in slightly acidic pH or with sulfhydryl nucleophiles to release the chemotherapeutic drug 6-MP. The generation of compound II was accomplished following multistep reaction procedures. The structure of compound II and its intermediate was confir

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Publication Date
Fri Dec 15 2023
Journal Name
Al-academy
Aesthetics Contents of Data Visualization as an Input to its humanization
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The aesthetic contents of data visualization is one of the contemporary areas through which data scientists and designers have been able to link data to humans, and even after reaching successful attempts to model data visualization, it wasn't clear how that reveals how it contributed to choosing the aesthetic content as an input to humanize these models, so the goal of the current research is to use The analytical descriptive approach aims to identify the aesthetic contents in data visualization, which the researchers interpreted through pragmatic philosophy and Kantian philosophy, and analyze a sample of data visualization models to reveal the aesthetic entrances in them to explain how to humanize them. The two researchers reached seve

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Publication Date
Wed Mar 01 2023
Journal Name
Iranian Journal Of Materials Science And Engineering
First-Principles Analysis of Cr-Doped SrTiO3 Perovskite as Optoelectronic Materials
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The influence of Cr3+ doping on the ground state properties of SrTiO3 perovskite was evaluated using GGA-PBE approximation. Computational modeling results infered an agreement with the previously published literature. The modification of electronic structure and optical properties due to Cr3+ introducing into SrTiO3 were investigated. Structural parameters assumed that Cr3+ doping alters the electronic structures of SrTiO3 by shifting the conduction band through lower energies for the Sr and Ti sites. Besides, results showed that the band gap was reduced by approximately 50% when presenting one Cr3+ atom into the SrTiO3 system and particularly positioned at Sr sites. Interestingly, substituting Ti site by Cr3+ led to eliminating the band ga

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Publication Date
Thu Feb 15 2018
Journal Name
Iraqi Journal Of Laser
Characterization of Gold Coating on Nanostructured CR39 Polymer as SERS Sensor
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Abstract: The development of highly sensitive sensors has become an efficient field of research. In this work, an ArF Excimer laser of 193 nm with a maximum pulse energy of 275 mJ, 15 ns pulse duration and a repetition rate of 1 Hz is utilized to form a Laser Induced Periodic Surface Structures (LIPSS) of three different morphologies (nanochains, contours, grooves) on surface of CR39 polymer at a fluence range above the ablation threshold (250 mJ/cm2). The laser ablated polymer surface is then Surface Enhanced Raman Scattering (SERS) activated by deposition of a gold layer of 30 nm thickness. The capability of the produced substrate for surface enhanced Raman scattering is evaluated through thiophenol as an analyte molecule. It is observ

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Publication Date
Sat Oct 01 2011
Journal Name
Journal Of Engineering
REMOVAL OF CHROMIUM(VI) FROM AQUEOUS SOLUTIONS USING SAWDUST AS ADSORBENT
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In the present study, a low cost adsorbent is developed from the naturally available sawdust
which is biodegradable. The removal capacity of chromium(VI) from the synthetically prepared
industrial effluent of electroplating and tannery industrial is obtained.
Two modes of operation are used, batch mode and fixed bed mode. In batch experiment the
effect of Sawdust dose (4- 24g/L) with constant initial chromium(VI) concentration of 50 mg/L and
constant particle size less than1.8 mm were studied.
Batch kinetics experiments showed that the adsorption rate of chromium(VI) ion by Sawdust
was rapid and reached equilibrium within 120 min. The three models (Freundlich, Langmuir and
Freundlich-Langmuir) were fitted to exper

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Publication Date
Sun Sep 01 2024
Journal Name
Rafidain Journal Of Science
Therapeutic Potential of Bacterial Pigments as Antimicrobial Agents A Review Article
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Publication Date
Sun Jul 17 2016
Journal Name
2016 Asabe International Meeting
THE PERFORMANCE OF FARM TRACTORS AS REPORTED BY CAN-BUS MESSAGES
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Publication Date
Sat Jan 01 2022
Journal Name
Acta Facultatis Medicae Naissensis
Asthma as a risk factor for The progression of COVID-19
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Background: Asthma is one of the most common chronic respiratory diseases in the world, standing for the most frequent cause for hospitalization and emergency cases. Respiratory viruses are the most triggering cause. Aim: To assess the role of viral infections, especially COVID-19, in the pathogenesis of asthma initiation and exacerbations. Method: Electronic search was done for the manuscripts focusing on asthma as a risk factor for complications after COVID-19 infection. The outcomes were titles, materials, methods and classified studies related or not related to the review study. Three hundred publications were identified and only ten studies were selected for analysis. Seven studies were review, one retrospective, one longitudin

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Publication Date
Mon Oct 01 2018
Journal Name
Iraqi Journal Of Physics
Preparation single layer of (MgO) as antireflection coating using PLD technique
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In this work preparation of antireflection coating with single layer of MgO using pulsed laser deposition (PLD) method which deposit on glass substrate with different thicknesses (90 and 100) nm annealed at temperature 500 K was done.
The optical and structural properties (X-ray diffraction) have been determined. The optical reflectance was computed with the aid of MATLAB over the visible and near infrared region. Results shows that the best result obtained for optical performance of AR'Cs at 700 shots with thickness 90 nm nanostructure single layer AR'Cs and low reflection at wavelength 550 nm.

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