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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
Thu Jan 30 2020
Journal Name
Journal Of Engineering
Design and Analysis WIMAX Network Based on Coverage Planning
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In this paper, wireless network is planned; the network is predicated on the IEEE 802.16e standardization by WIMAX. The targets of this paper are coverage maximizing, service and low operational fees. WIMAX is planning through three approaches. In approach one; the WIMAX network coverage is major for extension of cell coverage, the best sites (with Band Width (BW) of 5MHz, 20MHZ per sector and four sectors per each cell). In approach two, Interference analysis in CNIR mode. In approach three of the planning, Quality of Services (QoS) is tested and evaluated. ATDI ICS software (Interference Cancellation System) using to perform styling. it shows results in planning area covered 90.49% of the Baghdad City and used 1000 mob

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Publication Date
Wed Jan 01 2014
Journal Name
International Journal Of Advanced Research
Detailed Surface Photometry of the Spiral Galaxies NGC 7339, NGC 7537, and NGC 7541
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The results of analyzing BVRI CCD photometry of the spiral galaxies NGC 7339, NGC 7537, and NGC 7541 are presented using the observations acquired with the 1.88m Kottamia telescope (Egypt). The overall structure of the galaxies is analyzed together with isophotal contour maps. The surface brightness profiles of the galaxies are decomposed to bulge and disk components by fitting a de Vaucouleurs law for the bulge and an exponential law for the disk to obtain photometric parameters for each component. The corrected total and absolute magnitudes and integrated color are also obtained and found to be close to the published values. The radial profiles of ellipticity, major-axis position angle, and color are also obtained and discussed.

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Publication Date
Mon Dec 01 2014
Journal Name
Photonic Sensors
Crystalline Structure and Surface Morphology of Tin Oxide Films Grown by DC Reactive Sputtering
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Abstract: Tin oxide thin films were deposited by direct current (DC) reactive sputtering at gas pressures of 0.015 mbar – 0.15 mbar. The crystalline structure and surface morphology of the prepared SnO2 films were introduced by X-ray diffraction (XRD) and atomic force microscopy (AFM). These films showed preferred orientation in the (110) plane. Due to AFM micrographs, the grain size increased non-uniformly as the working gas pressure increased.

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Publication Date
Tue Sep 01 2020
Journal Name
Al-khwarizmi Engineering Journal
Pre-Processing and Surface Reconstruction of Points Cloud Based on Chord Angle Algorithm Technique
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Abstract

Although the rapid development in reverse engineering techniques, 3D laser scanners can be considered the modern technology used to digitize the 3D objects, but some troubles may be associate this process due to the environmental noises and limitation of the used scanners. So, in the present paper a data pre-processing algorithm has been proposed to obtain the necessary geometric features and mathematical representation of scanned object from its point cloud which obtained using 3D laser scanner (Matter and Form) through isolating the noised points. The proposed algorithm based on continuous calculations of chord angle between each adjacent pair of points in point cloud. A MATLAB program has been built t

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Publication Date
Mon Aug 04 2014
Journal Name
Photonic Sensors
Crystalline structure and surface morphology of tin oxide films grown by DC reactive sputtering
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Publication Date
Thu May 18 2023
Journal Name
Journal Of Engineering
Thermo-hydrodynamic Analysis of Misaligned Journal Bearing Considering Surface Roughness and Non-Newtonian Effects
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This paper presents a numerical simulation for the combined effect of surface roughness and non-Newtonian behavior of the lubricant on the performance of misaligned journal bearing. The modified Reynolds equation to include the effect of non-Newtonian lubricant and bearing surface roughness has been formulated. The model accounts for the lubricant viscosity dependence on temperature and shear rate. In order to make a complete thermo-hydrodynamic analysis (THD) of rough surface misaligned journal bearing lubricated with non-Newtonian lubricant, the modified Reynolds equation coupled with the energy, heat conduction equations, the equation related the viscosity and temperature with appropriate boundary conditions have been solved simultane

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Publication Date
Tue Jan 01 2019
Journal Name
Baghdad Science Journal
Synthesis of new five-membered hetrocyclic compounds from 2-furfuryl mercaptan derivative and evaluation of their biological activity
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were studied using potentiomet

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Publication Date
Tue Jul 22 2025
Journal Name
Iraqi Journal Of Science
Synthesis, Characterization and Quantum Mechanical Study of Some New 2-benzylidenehydrazinecarbothioamide Derivatives as Corrosion Inhibitors for Carbon/mild Steel in Acidic Medium.
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In this work, some of new 2-benzylidenehydrazinecarbothioamide derivatives have been prepared by condensation of thiosemicarbazide and different substituted aromatic benzaldehydes in presence of glacial acetic acid to give compounds (1-6), these compounds have characterized by its physical properties and spectroscopic methods. This work also included theoretical study to prove the ability of these compounds as corrosion inhibitors; The program package of Gaussian 09W with its graphical user interface GaussView 5.0 had used for this purpose; the methods of Density Functional Theory (DFT) with basis set of 6-311G (d,p) / hybrid function of B3LYP and semiempirical method of PM3 have been used, the study included theoretical simulation

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Publication Date
Tue Jun 01 2021
Journal Name
Journal Of Planner And Development
Alternative development in the proposed model of the Strategy for Empowerment and Spatial Sustainable Development/ Baghdad Governorate Council as a case study
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This research mainly aims to analyze local development strategy in Baghdad Governance, build the Strategic Model based on the study area's spatial interaction, and achieve the Trinity of Excellence based on the global model of excellence.

           This research applied SWOT strategic analysis for the strengths and weaknesses of the internal environment and opportunities and threats of the external environment for the provincial council. In conclusion, the research specifies appropriate alternatives and choosing the best in line with the reality of the Baghdad Provincial Council. Also, the strategic goals in the national plan and the spatial interaction of the development goals,

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Publication Date
Sat Nov 30 2019
Journal Name
Journal Of Engineering And Applied Sciences
The use of Resource Consumption Accounting and Balanced Scorecard Methods as an Integrated Framework in Correcting the Economic Unit Performance: Applied Study
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