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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 Dec 14 2023
Journal Name
Iete Journal Of Research
Performance Enhancement of VLC-NOMA Employing Beamforming Function based vehicle-to-multivehicle Communication system
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Publication Date
Sun Jun 02 2013
Journal Name
Baghdad Science Journal
Effect of zinc oxid on the bentonite ability for removing Methylene blue from solution
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A batch adsorption system was applied to study the adsorption of methylene blue from aqueous solution by Iraqi bentonite and treated bentonite with different amount of zinc oxide (ZnO). The adsorption capacities of methylene blue onto bentonite were evaluated. The equilibrium between liquid and solid phase was described by Langmuir model better than the Freundlich model. Langmuir and Freundlich constants have been determined. The separation factor or equilibrium parameter, RL which is used to predict if an adsorption system is favourable or unfavourable was calculated for all cases.

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Publication Date
Sat Mar 29 2014
Journal Name
International Journal Of Academic Research In Progressive Education And Development
The Effects of Problem-Based Learning on Self-Directed Learning Skills among Physics Undergraduates
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The aim of this study is to compare the effects of three methods: problem-based learning (PBL), PBL with lecture method, and conventional teaching on self-directed learning skills among physics undergraduates. The actual sample size comprises of 122 students, who were selected randomly from the Physics Department, College of Education in Iraq. In this study, the pre- and post-test were done and the instruments were administered to the students for data collection. The data was analyzed and statistical results rejected null hypothesis of this study. This study revealed that there are no signifigant differences between PBL and PBL with lecture method, thus the PBL without or with lecture method enhances the self-directed learning skills bette

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Publication Date
Thu Jul 01 2010
Journal Name
International Journal Of Advancements In Computing Technology
Implementation of digital chaotic signal generator based on reconfigurable LFSRs for multiple access communications
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This paper describes the digital chaotic signal with ship map design. The robust digital implementation eliminates the variation tolerance and electronics noise problems common in analog chaotic circuits. Generation of good non-repeatable and nonpredictable random sequences is of increasing importance in security applications. The use of 1-D chaotic signal to mask useful information and to mask it unrecognizable by the receiver is a field of research in full expansion. The piece-wise 1-D map such as ship map is used for this paper. The main advantages of chaos are the increased security of the transmission and ease of generation of a great number of distinct sequences. As consequence, the number of users in the systems can be increased. Rec

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Publication Date
Tue Aug 01 2023
Journal Name
Baghdad Science Journal
Reducing the Mutual Coupling of Cylindrical Circular Microstrip Antennas (CCMAs) Array Using EBG Structure
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A theoretical study to design a conformal microstrip antennas was introduced in this work. Conformal microstrip antennas define antennas which can be conformed to a certain shape or to any curved surface. It is used in high-speed trains, aircraft, defense and navigation systems, landing gear and various communications systems, as well as in body wearable. Conformal antennas have some advantages such as a wider-angle coverage compared to flat antennas and low radar cross-sectional (RCS) and they are suitable for using in Radome. The main disadvantage of these antennas is the narrow bandwidth. The FDTD method is extremely useful in simulating complicated structures because it allows for direct integration of Maxwell's equations depending o

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Publication Date
Sun Jan 01 2023
Journal Name
8th Engineering And 2nd International Conference For College Of Engineering – University Of Baghdad: Coec8-2021 Proceedings
Preliminary quality assurance of printgrammetry technique-3D modeling from Google Earth 3D imagery data
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Publication Date
Sun Oct 31 2021
Journal Name
Iraqi Geological Journal
Designing Raw Mix for Manufacturing Portland Cement using Euphrates Formation Marl Instead of Clays
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Portland Cement is manufactured by adding 3% gypsum to clinker which is produced by grinding, pulverizing, mixing, and then burning a raw mix of silica, and calcium carbonate. Limestone is the main source of carbonates, while clay collected from arable land is the main source of silica. The marl in the Euphrates Formation was studied as an alternative to arable lands. Nine boreholes drilled and penetrated the marl layer in selected locations at the Kufa cement quarry. Forty-one samples of marl from boreholes and four samples of limestone from the closed area were collected. The chemical content of the major oxides and the hardness of the marl layer was very encouraging as a raw material for Portland Cement as they are SiO2 (17.60),

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Publication Date
Mon Oct 01 2018
Journal Name
International Journal Of Civil Engineering And Technology (ijciet)
Effluent quality assessment of Al-Diwaniyah sewage treatment plant based on wastewater quality index
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Treated effluent wastewater is considered an alternative water resource which can provide an important contribution for using it in different purposes, so, the wastewater quality is very important for knowing its suitability for different uses before discharging it into fresh water ecosystems. The wastewater quality index (WWQI) may be considered as a useful and effective tool to assess wastewater quality by indicating one value representing the overall characteristic of the wastewater. It could be used to indicate the suitability of wastewater for different uses in water quality management and decision making. The present study was conducted to evaluate the Al-Diwaniyah sewage treatment plant (STP) effluent quality based on wastewa

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Publication Date
Sun Dec 30 2018
Journal Name
Advances In Science, Technology & Innovation
Producing a Three Dimensional Model for the University of Baghdad Campus Using GIS Environment
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Publication Date
Fri Dec 01 2017
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Suggested Model for auditing the performance of municipal institutions to verify the services provided
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The services provided by the municipal institutions of the basic things needed by the man in his daily life and the evolution of cities basically depends on these services and therefore has paid most of the world's attention to this vital facility and give him the biggest concern for the welfare of the citizens, as is the research problem that there is no program scrutiny to evaluate the performance of municipal institutions contribute to measuring the efficiency and effectiveness of the services provided and was based on research on the premise that the preparation of the existence of audit program to evaluate the performance of municipal institutions contribute to measuring the efficiency and effectiveness of services provided has reac

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