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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
Sat Jun 01 2024
Journal Name
Minar International Journal Of Applied Sciences And Technology
PREPARATION, CHARACTERIZATION AND EVALUATE THEIR BIOLOGICAL ACTIVITY OF NEW HETEROCYCLIC COMPOUNDS DERIVED FROM 4-((1-(4-HYDROXYPHENYL) ETHYLIDENE) AMINO) BENZENESULFONAMIDE
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The research included the preparation of cyclic compounds from thiazoles, imidazoles and oxazepines from the reaction of cyclization starting material that acts Schiff bases, which is a raw material in the formation of cyclic compounds from Schiff's(B1) by reaction of 4- aminobenzenesulfonylamide with 4-hydroxyacetophenone which can used to synthesized two lines. The first introducing the preparation of pyrazoles [B4, B5] from ester [B2], which derived to acid hydrazide[B3] with hydrazine hydrate and final pyrazoles obtained by the reaction with diethylmalonate and acetylacetone. The second including prepared the new 1,3-oxazepine1,5-dione derivatives[B6,B7,B8] from adding different anhydrides to the base[B1] as a seven membered ring ; te

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Publication Date
Sat Oct 29 2022
Journal Name
Current Trends In Geotechnical Engineering And Construction
Simulation Design and Performance of a Residential Complex Using Liquefied Petroleum Gas Network
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The population has been trying to use clean energy instead of combustion. The choice was to use liquefied petroleum gas (LPG) for domestic use, especially for cooking due to its advantages as a light gas, a lower cost, and clean energy. Residential complexes are supplied with liquefied petroleum gas for each housing unit, transported by pipes from LPG tanks to the equipment. This research aims to simulate the design and performance design of the LPG system in the building that is applied to a residential complex in Baghdad taken as a study case with eight buildings. The building has 11 floors, and each floor has four apartments. The design in this study has been done in two parts, part one is the design of an LPG system for one building, an

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Design of Optical Fibers and Calculate their Guided Modes Properties at 1550 nm
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Abstract<p>There is no doubt that optical fiber technology is one of the most important stages of the communications revolution at all and it is of utmost importance in our daily life. In this work, five fibers with core radii 2.5, 4.5 and 6.5–8.5 μm were designed. The properties of all guided modes have been calculated at a wavelength of 1550 nm by using RP Fiber Calculator. A single-mode fiber is obtained when the core radius approaches the wavelength. As the core radius is increased, the fiber becomes a multimode. The percentage power in the core increases with increasing core radius. The modes profiles were illustrated and compared with the modern references.</p>
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Publication Date
Wed Jan 01 2020
Journal Name
2nd International Conference On Materials Engineering &amp; Science (iconmeas 2019)
FEM analysis and design of permanent magnet disk type magneto-rheological (MR) valve
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Publication Date
Tue Dec 13 2022
Journal Name
Lecture Notes In Networks And Systems
Design and FPGA Implementation of Matrix Multiplier Using DEMUX-RCA-Based Vedic Multiplier
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Publication Date
Mon Jul 28 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Phototoxic effect of visible blue light on Aggregatibacter actinomycetemcomitans and Porphyromonas gingivalis in patients with chronic periodontitis (An in-vitro study)
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Background: The aim of this study was to determine phototoxic effect of visible blue light on anaerobic periodontal pathogens namely Aggregatibacter actinomycetemcomitans and Porphyromonas gingivalis. Materials and methods: Strains of Aggregatibacter actinomycetemcomitans and Porphyromonas gingivalis were isolated from pockets of systemically healthy patients aged between 35-55 years old with pocket depths of 5-6 mm, the bacteria cultured on special blood Agar plates solid media, then subjected to visible blue light emitted from commercially available light cure devise (LED curing light); that emits blue light (400-500nm) of 1000mw energy at different periods of time exposures, then the CFU of each plate was measured by direct colony count

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Publication Date
Fri May 01 2020
Journal Name
Applied Thermal Engineering
Thermal performance of a flat-plate solar collector using aqueous colloidal dispersions of graphene nanoplatelets with different specific surface areas
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The effects of using aqueous nanofluids containing covalently functionalized graphene nanoplatelets with triethanolamine (TEA-GNPs) as novel working fluids on the thermal performance of a flat-plate solar collector (FPSC) have been investigated. Water-based nanofluids with weight concentrations of 0.025%, 0.05%, 0.075%, and 0.1% of TEA-GNPs with specific surface areas of 300, 500, and 750 m2/g were prepared. An experimental setup was designed and built and a simulation program using MATLAB was developed. Experimental tests were performed using inlet fluid temperatures of 30, 40, and 50 °C; flow rates of 0.6, 1.0, and 1.4 kg/min; and heat flux intensities of 600, 800, and 1000 W/m2. The FPSC’s efficiency increased as the flow rate and hea

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Publication Date
Fri Sep 30 2022
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Ijarah and lease ending with ownership and its implications for the bank's profits: A case study in the Emirates Islamic Bank and Emirates NBD
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The formula of Ijarah and Ijarah ending with ownership is one of the investment formulas in Islamic banks, so this research has shed light on it in order to benefit from the experiences of the research sample banks, This research aims to find a reliable way for Iraqi Islamic banks, namely (leasing and leasing ending with ownership) in order to invest their money without usurious interests, The problem of the research emerges through the lack of awareness of the Iraqi Islamic banks to work with different Islamic financing formulas and their inability to invest their money through the adoption of their administrations for different formulas, including the leasing, and this is reflected in the decrease and fluctuation of its profits, Theref

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Publication Date
Sun Mar 01 2020
Journal Name
Journal Of Engineering
Wellbore Breakouts Prediction from Different Rock Failure Criteria
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One of the wellbore instability problems in vertical wells are breakouts in Zubair oilfield. Breakouts, if exceeds its critical limits will produce problems such as loss circulation which will add to the non-productive time (NPT) thus increasing loss in costs and in total revenues. In this paper, three of the available rock failure criteria (Mohr-Coulomb, Mogi-Coulomb and Modified-Lade) are used to study and predict the occurrence of the breakouts. It is found that there is an increase over the allowable breakout limit in breakout width in Tanuma shaly formation and it was predicted using Mohr-Coulomb criterion. An increase in the pore pressure was predicted in Tanuma shaly formation, thus; a new mud weight and casing pr

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Publication Date
Wed Sep 01 2021
Journal Name
International Journal Of Nonlinear Analysis And Application
Suggested methods for prediction using semiparametric regression function
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Ferritin is a key organizer of protected deregulation, particularly below risky hyperferritinemia, by straight immune-suppressive and pro-inflammatory things. , We conclude that there is a significant association between levels of ferritin and the harshness of COVID-19. In this paper we introduce a semi- parametric method for prediction by making a combination between NN and regression models. So, two methodologies are adopted, Neural Network (NN) and regression model in design the model; the data were collected from مستشفى دار التمريض الخاص for period 11/7/2021- 23/7/2021, we have 100 person, With COVID 12 Female & 38 Male out of 50, while 26 Female & 24 Male non COVID out of 50. The input variables of the NN m

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