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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
Fri Mar 01 2024
Journal Name
Advances In Structural Engineering
Simulation and design model for reinforced concrete slabs with lacing systems
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Lacing reinforcement plays a critical role in the design and performance of reinforced concrete (RC) slabs by distributing the applied loads more evenly across the slab, ensuring that no specific area of the slab is overloaded. In this study, nine slabs, divided into three groups according to the investigated parameters, were meticulously designed and evaluated to study the interplay between the lacing reinforcement and other key parameters. Each slab was crafted for simple support and was subjected to both static and repeated two-point load tests. The lacing reinforcement had an angle of 45° with various tension and lacing steel. The repeated-tested specimens with lacing reinforcement experienced smaller ductility than those of s

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Publication Date
Fri Mar 01 2024
Journal Name
Advances In Structural Engineering
Simulation and design model for reinforced concrete slabs with lacing systems
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Lacing reinforcement plays a critical role in the design and performance of reinforced concrete (RC) slabs by distributing the applied loads more evenly across the slab, ensuring that no specific area of the slab is overloaded. In this study, nine slabs, divided into three groups according to the investigated parameters, were meticulously designed and evaluated to study the interplay between the lacing reinforcement and other key parameters. Each slab was crafted for simple support and was subjected to both static and repeated two-point load tests. The lacing reinforcement had an angle of 45° with various tension and lacing steel. The repeated-tested specimens with lacing reinforcement experienced smaller ductility than those of s

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Publication Date
Sat Jan 01 2022
Journal Name
International Journal Of Low-carbon Technologies
Performance evaluation of the photovoltaic thermal system with a fin array and surface zigzag layout
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Abstract<p>Solar photovoltaic (PV) has many environmental benefits and it is considered to be a practical alternative to traditional energy generation. The electrical conversion efficiency of such systems is inherently limited due to the relatively high thermal resistance of the PV components. An approach for intensifying electrical and thermal production of air-type photovoltaic thermal (PVT) systems via applying a combination of fins and surface zigzags was proposed in this paper. This research study aims to apply three performance enhancers: case B, including internal fins; case C, back surface zigzags; and case D, combinations of fins and surface zigzags; whereas the baseline smooth duct rep</p> ... Show More
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Publication Date
Tue Aug 15 2023
Journal Name
Al-academy
Formal questioning and its representations in the design of contemporary residential rooms for children with autism
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The formal investigation of the interior spaces of the residential bedrooms for children with autism is one of the basic tasks that should be known by the interior designer. Achieving an atmosphere compatible with his health condition, which contributes to generating a sense of spatial intimacy through the design dimension provided by the interior designer and his tireless endeavor to meet the needs of the child in an internal environment that achieves the functional dimension and spiritual approaches that enhance the child’s sense of spatial belonging and contribute to improving his mood and this positively reflects on his behavior and social integration. The current research has reached the most important design criteria that must be

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Publication Date
Sun Sep 07 2014
Journal Name
Baghdad Science Journal
Design and study for transmitter system of laser Nd-YAG (1.06 ?m)
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In this research , design and study a (beam expander) for the Nd – YAG laser with (1.06 ?m) Wavelength has been studied at 5X zoom with narrow diversion in the room temperature. by using (ZEMAX) to study the system. Evaluate its performance via (ZEMAX) outputs, as bright Spot Diagram via (RMS), Ray Fan Plot, Geometric Encircled Energy and the value of Focal shift. Then study the effect of field of view on the outputs in the room temperature.

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Publication Date
Mon Oct 08 2018
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
TOTAL ORGANIC CARBON (TOC) PREDICTION FROM RESISTIVITY AND POROSITY LOGS: A CASE STUDY FROM IRAQ
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     The open hole well log data (Resistivity, Sonic, and Gamma Ray) of well X in Euphrates subzone within the Mesopotamian basin are applied to detect the total organic carbon (TOC) of Zubair Formation in the south part of Iraq. The mathematical interpretation of the logs parameters helped in detecting the TOC and source rock productivity. As well, the quantitative interpretation of the logs data leads to assigning to the organic content and source rock intervals identification. The reactions of logs in relation to the increasing of TOC can be detected through logs parameters. By this way, the TOC can be predicted with an increase in gamma-ray, sonic, neutron, and resistivity, as well as a decrease in the density log

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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Engineering
DESIGN, CONSTRUCTION AND TESTING OF LOW SPEED WIND TUNNEL WITH ITS MEASUREMENT AND INSPECTION DEVICES
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A low speed open circuit wind tunnel has been designed, manufactured and constructed at the
Mechanical Engineering Department at Baghdad University - College of Engineering. The work is one of
the pioneer projects adapted by the R & D Office at the Iraqi MOHESR. The present paper describes the
first part of the work; that is the design calculations, simulation and construction. It will be followed by a
second part that describes testing and calibration of the tunnel. The proposed wind tunnel has a test
section with cross sectional area of (0.7 x 0.7 m2) and length of (1.5 m). The maximum speed is about (70
m/s) with empty test section. The contraction ratio is (8.16). Three screens are used to minimize flow
distu

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Publication Date
Sat Jun 21 2025
Journal Name
Journal Of Engineering
DESIGN, CONSTRUCTION AND TESTING OF LOW SPEED WIND TUNNEL WITH ITS MEASUREMENT AND INSPECTION DEVICES
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A low speed open circuit wind tunnel has been designed, manufactured and constructed at the Mechanical Engineering Department at Baghdad University - College of Engineering. The work is one of the pioneer projects adapted by the R & D Office at the Iraqi MOHESR. The present paper describes the first part of the work; that is the design calculations, simulation and construction. It will be followed by a second part that describes testing and calibration of the tunnel. The proposed wind tunnel has a test section with cross sectional area of (0.7 x 0.7 m2) and length of (1.5 m). The maximum speed is about (70 m/s) with empty test section. The contraction ratio is (8.16). Three screens are used to minimize flow disturbances in the test section.

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Publication Date
Mon Jan 01 2024
Journal Name
Open Agriculture
Interannual variations of normalized difference vegetation index and potential evapotranspiration and their relationship in the Baghdad area
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Abstract<p>A monthly correlation between urban vegetation growth and potential evapotranspiration (PET) is needed for better knowledge of controlling water resources and organized irrigation processes. This study aims to explore their relationship within an urban area like Baghdad, using a linear regression model to derive a best-fit line drawn in a scatterplot on a monthly time scale. Based on two different monthly data sources: weather variables (e.g., air temperature, solar radiation, and relative humidity) and Sentinel-2 satellite imagery of 2 years, 2018 and 2021, this study presented the interannual variations of PET and normalized difference vegetation index (NDVI). The choice of these ye</p> ... Show More
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Publication Date
Mon May 21 2007
Journal Name
Journal Of Planner And Development
Determination of levels of interaction between urban land use and the adoption of spatial analysis techniques (study area, Najaf City)
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the student of the structure of the city and its constituent elements will clearly sense the invisible relationships that underlie the different forms of urban activity, which in turn are defined by the generality of the urban patterns in that city, which will vary clearly according to the location in the city. These relations will be embodied in their true form in the interactions between the different uses of the earth, and the change that will result from their regularity in the form of entities in independent groups, which may share with each other a component of it.
Therefore, the process of controlling the functional interactions between the uses of the urban land and the awareness of t

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