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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
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Physical properties of CdS/CdTe/CIGS thin films for solar cell application
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Publication Date
Tue Sep 11 2018
Journal Name
Iraqi Journal Of Physics
The antibacterial activity of indium oxide thin film prepared by thermal deposition
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Indium oxide In2O3 thin films fabricated using thermal evaporation of indium metal in vacuum on a glass substrate at 25oC using array mask, after deposition the indium films have been subjected to thermal oxidation at temperature 400 °C for 1h. The results of prepared Indium oxide reveal the oxidation method as a strong effect on the morphology and optical properties of the samples as fabricated. The band gap (Eg) of In2O3 films at 400 °C is 2.7 eV. Then, SEM and XRD measurements are also used to investigate the morphology and structure of the indium oxide In2O3 thin films. The antimicrobial activity of indium oxide In2O3 thin films was assessed against gram-negative bacterium using inhibition zone of bacteria which improved higher ina

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Publication Date
Fri Jul 01 2016
Journal Name
Journal Of Engineering
Determination of Mono-crystalline Silicon Photovoltaic Module Parameters Using Three Different Methods
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For modeling a photovoltaic module, it is necessary to calculate the basic parameters which control the current-voltage characteristic curves, that is not provided by the manufacturer. Generally, for mono crystalline silicon module, the shunt resistance is generally high, and it is neglected in this model. In this study, three methods are presented for four parameters model. Explicit simplified method based on an analytical solution, slope method based on manufacturer data, and iterative method based on a numerical resolution. The results obtained for these methods were compared with experimental measured data. The iterative method was more accurate than the other two methods but more complexity. The average deviation of

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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
Studying the Flux Density of Bright Active Galaxies at Different Spectral Bands
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Statistical studies are reported in this article for an active galactic nuclei sample of different type of active galaxies Seyferts 1, Seyferts 2, and Quasars. These sources have been selected from a Catalogue for bright X-ray galaxies. The name of this index is ROSAT Bright Source Catalogue (RBSC) and the NRAO VLA Sky Survey (NVSS). In this research, multi-wavelength observational bands Radio at 1.4 GHz, Optical at 4400 A0, and X-ray at energy 0.1-2.4 KeV have been adopted in this study. The behavior of flux density ratios has been studied ,  with respect to the absolute magnitude . Furthermore, the Seyfert1 and Seyfert 2 objects are combined in one group and the QSOs are collectest in another group. Also, it has been fo

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Publication Date
Mon Jul 01 1996
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
SOME ECTOPARASITCES OF THE HEDGEHOG HEMIECHINUS AURITUS GMELIN (INSECTIVORA, ERINACEIDAE ) CENTRAL IRAQ
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Specimens of the hedgehog Hemiechinus auritus Gmelin. which were trapped in two places on the Eastern shores of the Tigris River, some 50 and 60 Km, south of Baghdad. central Iraq. were searched for ectoparasites. They revealed the following parasites: One species of Anoplura: polyplex spinulosa (Burm.), family Hoplople uridae, two species of fleas: Synostrnus pallidus (Tasch.) and Ctenocephalides felis (Bouche), family pulicidae, One mite species: Ornithonyssus bacoti (Hirst), family Macronyssidae and two tick species: Rhipicephalus leporis and R. turanicum family Ixodidae. All these ectoparasite species are new records on this hedgehog in Iraq.

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Publication Date
Sun May 01 2016
Journal Name
Journal Of Engineering
Experimental Behavior of Laced Reinforced Concrete One Way Slab under Static Load
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Test results of eight reinforced concrete one way slab with lacing reinforcement are reported. The tests were designed to study the effect of the lacing reinforcement on the flexural behavior of one way slabs. The test parameters were the lacing steel ratio, flexural steel ratio and span to the effective depth ratio. One specimen had no lacing reinforcement and the remaining seven had various percentages of lacing and flexural steel ratios. All specimens were cast with normal density concrete of approximately 30 MPa compressive strength. The specimens were tested under two equal line loads applied statically at a thirds part (four point bending test) up to failure. Three percentage of lacing and flexural steel ratios wer

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Publication Date
Thu Dec 30 2021
Journal Name
Al-kindy College Medical Journal
The Impact of COVID-19 on Healthy Related Issues, A structured Review
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Coronavirus: (COVID-19) is a recently discovered viral disease caused by a new strain of coronavirus.

The majority of patients with corona-virus infections will have a mild-moderate respiratory disease that recovers without special care. Most often, the elderly, and others with chronic medical conditions such as asthma, coronary disease, respiratory illness, and malignancy are seriously ill.

    COVID-19 is spread mostly by salivary droplets or nasal secretions when an infected person coughs or sneezes.

    COVID-19 causes severe acute respiratory illness (SARS-COV-2). The first incidence was recorded in Wuhan, China, in 2019.  Since then it spreads leading to a pandemic.

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Publication Date
Sun Sep 03 2017
Journal Name
Baghdad Science Journal
Photocatalytic degradation of indigo carmine by ZnO photocatalyst under visible light irradiation
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In this work, the photocatalytic degradation of indigo carmine (IC) using zinc oxide suspension was studied. The effect of influential parameters such as initial indigo carmine concentration and catalyst loading were studied with the effect of Vis irradiation in the presence of reused ZnO was also investigated. The increased in initial dye concentration decreased the photodegradation and the increased catalyst loading increased the degradation percentage and the reused-ZnO exhibits lower photocatalytic activity than the ZnO catalyst. It has been found that the photocatalytic degradation of indigo carmine obeyed the pseudo-first-order kinetic reaction in presence of zinc oxide. This was found from plotting the relationship between ln

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Publication Date
Mon Feb 04 2019
Journal Name
Iraqi Journal Of Physics
Investigation of Doppler broadening Compton scattering for aluminum element at different angles
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Publication Date
Fri Apr 01 2022
Journal Name
Baghdad Science Journal
Numerical Solutions of Two-Dimensional Vorticity Transport Equation Using Crank-Nicolson Method
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This paper is concerned with the numerical solutions of the vorticity transport equation (VTE) in two-dimensional space with homogenous Dirichlet boundary conditions. Namely, for this problem, the Crank-Nicolson finite difference equation is derived.  In addition, the consistency and stability of the Crank-Nicolson method are studied. Moreover, a numerical experiment is considered to study the convergence of the Crank-Nicolson scheme and to visualize the discrete graphs for the vorticity and stream functions. The analytical result shows that the proposed scheme is consistent, whereas the numerical results show that the solutions are stable with small space-steps and at any time levels.

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