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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
Mon Oct 01 2018
Journal Name
International Journal Of Medical Research & Health Sciences
Non-Surgical Treatment of Gingival Recession by Platelet-Rich Plasma
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Publication Date
Tue Jan 01 2019
Journal Name
Energy Procedia
Threshold Current Density of Al0.1Ga0.9N/GaN Triple Quantum Well Laser
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Semiconductor laser is used in processing many issues related to the scientific, military, medical, industrial and agricultural fields due to its unique properties such as coherence and high strength where GaN-based components are the most efficient in this field. Current technological developments mention to the strong connection of GaN with sustainable electronic and optoelectronic devices which have high-efficiency. The threshold current density of Al0.1Ga0.9N/GaN triple quantum well laser structure was investigated to determine best values of the parameters affecting the threshold current density that are well width, average thickness of active region, cavity length, reflectivity of cavity mirrors and optical confinement factor. The opt

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Publication Date
Tue Jun 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
The Impact of Merger strategy on human resources management practices
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The current research aims to test the impact of the strategy of merger (as an explanatory variable) in human resources management practices (as a response variable), and the importance of the subject being an important topic that mimics the Iraqi environment, where has seen many mergers that have not been addressed by former researchers in the field. In addition, the future prospects carry many mergers, and the problem of research was the lack of understanding among departments in how to manage the integration and deal with it, on the basis of scientific which reflected negatively on the practices of human resources management, and the research was based on two main hypotheses Six sub-hypotheses emerge to explore the correlation

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Publication Date
Tue Jun 01 2021
Journal Name
International Journal Of Nonlinear Analysis And Applications
Bayes estimators of a multivariate generalized hyperbolic partial regression model
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Publication Date
Sat Aug 01 2020
Journal Name
Key Engineering Materials
Quality Control of Production Lightweight Ferrocement Plate Using Sustainable Materials
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This research is concerned with a new type of ferrocement characterized by its lower density and enhanced thermal insulation. Lightweight ferrocement plates have many advantages, low weight, low cost, thermal insulation, environmental conservation. This work contain two group experimental : first different of layer ferrocement, second different of ratio aggregate to cement. The experiments were made to determined the optimum proportion of cement and lightweight aggregate (recycle thermestone ). A low W/C ratio of 0.4 was used with super plasticizer conforming to ASTM 494 Type G. The compressive strength of the mortar mixes is 20-25 MPa. The work also involved the determination of thermal properties .Thermal conductivity value of thi

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Publication Date
Sun May 21 2023
Journal Name
Journal Of Namibian Studies : History Politics Culture
The role of cleaner production costs to reducing failure costs
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Economic units can benefit from the cleaner production strategy, which aims to reduce the environmental impact of economic activities while improving efficiency and profitability. Accordingly, the aim of the research was to clarify the knowledge foundations of cleaner production costs and to indicate their role in reducing the costs of poor quality (the costs of failure). A set of conclusions has been reached, the most important of which is that cleaner production has achieved a reduction in the costs of external failure, represented by the costs of guarantee, by an amount of 12,339,000 dinars. Contributes to reducing the costs of failure, and based on the conclusions, a set of recommendations were presented, the most important of w

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Employment of Titanium dioxide thin film on NO2 gas sensing
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Abstract<p>TiO<sub>2</sub> thin films were deposited by Spray Pyrolysis with thickness ((350±25) nm) onto glass substrates at (350°C), and the film was annealed at temperatures (400 and 500)°C. The structural and morphological properties of the thin films (TiO<sub>2</sub>) were investigated by X-ray diffraction, Field emission scanning electron microscopy and atomic force microscope. The gas sensor fabricated by evaporating aluminum electrodes using the annealed TiO<sub>2</sub> thin films as an active material. The sensitivity of the sensors was determined by change the electrical resistance towards NO<sub>2</sub> at different working temperatures (200 </p> ... Show More
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Publication Date
Tue Dec 05 2023
Journal Name
Engineering, Technology &amp; Applied Science Research
Investigating the Ability of producing Sustainable Blocks using Recycled Waste
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The primary objective of this study is to manage price market items in the construction of walls for affordable structures with load-bearing hollow masonry units using the ACI 211.1 blend design with a slump range of 25-50 mm that follows the specification limits of IQS 1077. It was difficult to reach a suitable cement weight to minimum content (economic and environmental goal), so many trail mixtures were cast. A portion (10-20%) of the coarse aggregates was replaced with concrete, tile, and clay-brick waste. Finally, two curing methods were used: immersion under water as normal curing, and water spraying as it is closer to the field conditions. The recommendation in IQS 1077 to increase the curing period from 14 to 28 days was tak

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Publication Date
Thu Jan 01 2015
Journal Name
J. Math. Comput. Sci.
INTERVAL VALUE FUZZY n-FOLD KU-IDEALS OF KU-ALGEBRAS
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In this paper, we will introduce the concept of interval value fuzzy n-fold KU-ideal in KU-algebras, which is a generalization of interval value fuzzy KU-ideal of KU-algebras and we will obtain few properties that is similar to the properties of interval value fuzzy KU-ideal in KU-algebras, see [8]. Also, we construct some algorithms for folding theory applied to KU-ideals in KU-algebras.

Publication Date
Thu Sep 01 2022
Journal Name
Iraqi Journal Of Physics
Structural Properties of Prepared PANI/TiO2 Nanocomposite by Chemical Polymerization
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A progression of Polyaniline (PANI) and Titanium dioxide (TiO2) nanoparticles (NPs) were prepared by an in-situ polymerization strategy within the sight of TiO2 NPs. The subsequent nanocomposites were analyzed using Fourier-transform infrared spectra (FTIR), X-ray diffraction (XRD), Scanning Electron Microscopy (SEM), and Energy Dispersive X-Ray Analysis (EDX) taken for the prepared samples. PANI/TiO2 nanocomposites were prepared by various compound materials (with H2SO4 0.3 M and without it, to compare the outcome of it) by the compound oxidation technique using ammonium persulfate (APS) as oxidant within the sight of ultrafine grade powder of TiO2 cooled in an ice bath.

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