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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 Dec 01 2021
Journal Name
Journal Of Physics: Conference Series
The optical properties of C\Mg, nano-rods produced by the explosion wire technique
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Abstract<p>The aim of this research is to study the optical properties of carbon-magnesium plasma resulting from arc discharge with explosive wire technique, where the energy gap of each of carbon and magnesium and the carbon-magnesium bond for three values of the wire exploding current (50,75,100 amperes) was studied. It was found that the energy gap for each of carbon and magnesium decreases with increasing the current, the X-ray diffraction of magnesium and the carbon-magnesium suspension was studied, and FTIR of the carbon-magnesium suspended carbon was studied for three values of the exploding current (50, 75, 100 amperes) and the type of bonds for carbon and magnesium was determined. To ob</p> ... Show More
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Publication Date
Mon Sep 01 2014
Journal Name
Al-khwarizmi Engineering Journal
Experimental Performance of a Finned-tube Silica Gel Adsorption Chiller for Air-Conditioning Application
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This work presents the construction of a test apparatus for air-conditioning application that is flexible in changing a scaled down adsorbent bed modules. To improve the heat and mass transfer performance of the adsorbent bed, a finned-tube of the adsorbent bed heat exchanger was used. The results show that the specific cooling power (SCP) and the coefficient of performance (COP) are 163 W/kg and 0.16, respectively, when the cycle time is 40 min, the hot water temperature is 90oC, the cooling water temperature is 30oC and the evaporative water temperature is 11.4oC.

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Publication Date
Thu Jun 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Comparing Some of Robust the Non-Parametric Methods for Semi-Parametric Regression Models Estimation
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In this research, some robust non-parametric methods were used to estimate the semi-parametric regression model, and then  these methods were compared using the MSE comparison criterion, different sample sizes, levels of variance, pollution rates, and three different models were used. These methods are S-LLS S-Estimation -local smoothing, (M-LLS)M- Estimation -local smoothing, (S-NW) S-Estimation-NadaryaWatson Smoothing, and (M-NW) M-Estimation-Nadarya-Watson Smoothing.

The results in the first model proved that the (S-LLS) method was the best in the case of large sample sizes, and small sample sizes showed that the

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Publication Date
Sun Jun 20 2021
Journal Name
Baghdad Science Journal
Future Scenario of Global Climate Map change according to the Köppen -Geiger Climate Classification
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Earth’s climate changes rapidly due to the increases in human demands and rapid economic growth. These changes will affect the entire biosphere, mostly in negative ways. Predicting future changes will put us in a better position to minimize their catastrophic effects and to understand how humans can cope with the new changes beforehand. In this research, previous global climate data set observations from 1961-1990 have been used to predict the future climate change scenario for 2010-2039. The data were processed with Idrisi Andes software and the final Köppen-Geiger map was created with ArcGIS software. Based on Köppen climate classification, it was found that areas of Equator, Arid Steppes, and Snow will decrease by 3.9 %, 2.96%, an

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Publication Date
Sat Oct 01 2016
Journal Name
Journal Of Engineering
Non-Destructive Testing of Carbon Fiber Reinforced Magnetic Reactive Powder Concrete Containing Nano Silica
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This study involves the design of 24 mixtures of fiber reinforced magnetic reactive powder concrete containing nano Silica. Tap water has been used in mixing 12 of these mixtures, while the other 12 have been mixed using magnetic water. Nano Silica (NS) with ratios (1, 1.5, 2, 2.5 and 3) % were used. The results showed that the mixture containing 2.5%NS gives the highest compressive strength at age 7 days. Many different other tests were carried out, the results showed that the fiber reinforced magnetic reactive powder concrete containing 2.5% NS (FRMRPCCNS)  has the higher bulk density, dynamic modulus of elasticity, ultrasonic pulse velocity  electrical resistivity and lesser absorption than fiber reinforced

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Environmental Engineering And Science
Fenton-like degradation of direct blue dye using green synthesised Fe/Cu bimetallic nanoparticles
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This study relates to synthesis of bentonite-supported iron/copper nanoparticles through the biosynthesis method using eucalyptus plant leaf extract, which were then named E-Fe/Cu@B-NPs. The synthesised E-Fe/Cu@B-NPs were examined by a set of experiments involving a heterogeneous Fenton-like process that removed direct blue 15 (DB15) dye from wastewater. The resultant E-Fe/Cu@B-NPs were characterised by scanning electron microscopy, Brunauer–Emmet–Teller analysis, zeta potential analysis, Fourier transform infrared spectroscopy and atomic force microscopy. The operating parameters in batch experiments were optimised using Box–Behnken design. These parameters were pH, hydrogen peroxide (H2O2

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Publication Date
Thu May 05 2022
Journal Name
Journal Of Taibah University For Science
Innovative economic anthocyanin dye source for enhancing the performance of dye-sensitized solar cell
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Publication Date
Sat Mar 26 2022
Journal Name
Neuroquantology
Efficiency Evaluation of Optical System Includes Different Stop Apertures When Using Relative Moving Factor
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In this work, optical system with different aperture shapes (circular, square, elliptical and triangle aperture) has been used for efficiency evaluation when the system involved moving factor in ideal case (aberration free). The optical system evaluate far moving object, therefore the image forming at image plane due to point spread function (image formula of incoherently illuminated point object). A mathematical treatment has been used to getting results by Gaussian numerical calculations method. The results show priority of circular aperture when optical system that submits of moving factor.

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Influence of the annealing time on the structural properties for Flash evaporated InSb films
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Indium Antimonide (InSb) thin films were grown onto well cleaned glass substrates at substrate temperatures (473 K) by flash evaporation. X-ray diffraction studies confirm the polycrystalline of the films and the films show preferential orientation along the (111) plane .The particle size increases with the increase of annealing time .The transmission spectra of prepared samples were found to be in the range (400-5000 cm-1 ) from FTIR study . This indicates that the crystallinity is improved in the films deposited at higher annealing time.

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Publication Date
Sun Jul 09 2023
Journal Name
Journal Of Engineering
Biogas Recovery from Anaerobic Co-Digestion of Poultry House Wastes for Clean Energy Production
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Anaerobic digestion is a technology widely used for treatment of organic waste for biogas production as a source for clean energy. In this study, poultry house wastes (PHW) material was examined as a source for biogas production. The effects of inoculum addition, pretreatment of the substrate, and temperature on the biogas production were taken into full consideration. Results revealed that the effect of inoculum addition was more significant than the alkaline pretreatment of raw waste materials. The biogas recovery from inoculated waste materials exceeds its production from wastes without inoculation by approximately 70% at mesophilic conditions. Whereby, the increase of biogas recovery from pretreated wastes was by 20% higher than its

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