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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 Dec 30 2023
Journal Name
Journal Of Economics And Administrative Sciences
Classification of Iraqi Children According to Their Nutritional Status Using Fuzzy Logic
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In this paper, we build a fuzzy classification system for classifying the nutritional status of children under 5 years old in Iraq using the Mamdani method based on input variables such as weight and height to determine the nutritional status of the child. Also, Classifying the nutritional status faces a difficult challenge in the medical field due to uncertainty and ambiguity in the variables and attributes that determine the categories of nutritional status for children, which are relied upon in medical diagnosis to determine the types of malnutrition problems and identify the categories or groups suffering from malnutrition to determine the risks faced by each group or category of children. Malnutrition in children is one of the most

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Publication Date
Thu Nov 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Using Multidimensional Contingency Coefficient to Discrimination Arabic Poems for Sample of Poets
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The purpose of this paper to discriminate between the poetic poems of each poet depending on the characteristics and attribute of the Arabic letters. Four categories used for the Arabic letters, letters frequency have been included in a multidimensional contingency table and each dimension has two or more levels, then contingency coefficient calculated.

The paper sample consists of six poets from different historical ages, and each poet has five poems. The method was programmed using the MATLAB program, the efficiency of the proposed method is 53% for the whole sample, and between 90% and 95% for each poet's poems.

 

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Publication Date
Mon Oct 01 2012
Journal Name
Iraqi Journal Of Physics
Optical properties of TiO2 thin films prepared by reactive d.c. magnetron sputtering
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TiO2 thin films were deposited by reactive d.c magnetron sputtering method on a glass substrate with various ratio of gas flow (Oxygen /Argon) (50/50, 100/50 and 150/50) at substrate temperature 573K. It can be observe that the optical energy gap of TiO2 thin films dependent on the ratio of gas flow (oxygen/argon), it varies between (3.45eV-3.57eV) also it is seen that the optical constants (α, n, K, εr and εi ) has been varied with the change of the ratio of gas flow (Oxygen /Argon).

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Publication Date
Tue Oct 30 2018
Journal Name
Acs Omega
Catalytic Hydrogenation of p-Chloronitrobenzene to p-Chloroaniline Mediated by $γ$-Mo2N
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Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nit

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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
The effects of laser intensities on nonlinear properties for Ag nanoparticles colloid
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A huge potential from researchers was presented for enhancing the nonlinear optical response for materials that interacts by light. In this work, we study the nonlinear optical response for chemically prepared nano- fluid of silver nanoparticles in de-ionized water with TSC (Tri-sodium citrate) protecting agent. By the means of self-defocusing technique and under CW 473 nm blue laser, the reflected diffraction pattern were observed and recorded by CCD camera. The results demonstrate that, the Ag nano-fluid shows a good third order nonlinear response and the magnitude of the nonlinear refractive index was in the order of 10−7 cm2/W. We determine the maximum change of the nonlinear refractive index and the related phase shift for the mat

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Publication Date
Fri Jan 01 2010
Journal Name
Ibn Al- Haitham J. Fo R Pure & Appl. Sci
Evaluation of The Nuclear Data on(α,n)Reaction for Natural Molybdenum
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The cross section evaluation for (α,n) reaction was calculated according to the available International Atomic Energy Agency (IAEA) and other experimental published data . These cross section are the most recent data , while the well known international libraries like ENDF , JENDL , JEFF , etc. We considered an energy range from threshold to 25 M eV in interval (1 MeV). The average weighted cross sections for all available experimental and theoretical(JENDL) data and for all the considered isotopes was calculated . The cross section of the element is then calculated according to the cross sections of the isotopes of that element taking into account their abundance . A mathematical representative equation for each of the element

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Publication Date
Thu May 14 2015
Journal Name
International Journal Of Computer Applications
Performance Evaluation of Zigbee Routing Protocol under Various Conditions using OPNET Modeler
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Zigbee, which has the standard IEEE 802.15.4. It is advisable method to build wireless personal area network (WPAN) which demands a low power consumption that can be produced by Zigbee technique. Our paper gives measuring efficiency of Zigbee involving the Physical Layer (PL) and Media Access Control (MAC) sub-layer , which allow a simple interaction between the sensors. We model and simulate two different scenarios, in the first one, we tested the topological characteristics and performance of the IEEE802.15.4 standard in terms of throughput, node to node delay and figure of routers for three network layouts (Star, Mesh and Cluster Tree) using OPNET simulator. The second scenario investigates the self-healing feature on a mesh

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Publication Date
Sun Jan 13 2019
Journal Name
Iraqi Journal Of Physics
Radiological risk assessment of fuel fabrication facility at Al- Tuwaitha nuclear site
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The specific activity of 29 soil samples collected from Fuel
Fabrication Facility FFF at AL-Tuwaitha site, 20 km south of
Baghdad were determined using HPGe detector in a low background
configuration, it's relative efficiency of 40%, and resolution of 2keV
for the 1332 keV gamma ray emission of 60Co. The range of activity
concentrations of 226Ra, 232Th and 40K were between (12.56-31.96),
(10.2-18.4) and (47.47-402.1) Bq/kg respectively. In order to assess
any radiological hazard to human health, the absorbed gamma dose
rate D in air at 1m above the ground surface was calculated in the
range (18.87 to 36.46) nGy/h; the outdoor annual effective dose
equivalent AEDE was evaluated to vary from 0.0039 to 0.0076

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Publication Date
Thu Jan 11 2024
Journal Name
Research Square
Exploring the Potential of Terrestrial Isopoda, Porcellionides cingendus, for Assessing Environmental Sustainability
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Abstract<p><bold>Introduction:</bold> Environmental sustainability is crucial for maintaining diverse and productive biological systems. Terrestrial isopods, such as Porcellionides cingendus, are known for their environmentally friendly characteristics and adaptability. This study explores the potential of <italic>P. cingendus</italic> in improving environmental sustainability. <bold>Methods:</bold> Samples of P. cingendus were collected from various locations and reared in controlled environments. Waste consumption efficiency was evaluated by measuring the consumption of various cellulosic wastes over 15 days. Statistical analysis was performed using One-Way ANOVA. <jat></jat></p> ... Show More
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Publication Date
Wed Jul 01 2020
Journal Name
2020 42nd Annual International Conference Of The Ieee Engineering In Medicine &amp; Biology Society (embc)
Recurrent Fusion of Time-Domain Descriptors Improves EMG-based Hand Movement Recognition
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