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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 Feb 01 2025
Journal Name
Civil Engineering Journal
On the Impact of Lacing Reinforcement Arrangement on Reinforced Concrete Deep Beams Performance
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The optimum design is characterized by structural concrete components that can sustain loads well beyond the yielding stage. This is often accomplished by a fulfilled ductility index, which is greatly influenced by the arrangement of the shear reinforcement. The current study investigates the impact of the shear reinforcement arrangement on the structural response of the deep beams using a variety of parameters, including the type of shear reinforcement, the number of lacing bars, and the lacing arrangement pattern. It was found that lacing reinforcement, as opposed to vertical stirrups, enhanced the overall structural response of deep beams, as evidenced by test results showing increases in ultimate loads, yielding, and cracking of

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Publication Date
Sat Oct 01 2011
Journal Name
Iraqi Journal Of Physics
The Electric Energy Generation Approach of the Energy Saving House Using Photovoltaic System
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This paper describes a research effort that aims of developing solar models for housing suitable for the Arabian region since the Arabian Peninsula is excelled with very high levels of solar radiation.
The current paper is focused on achieving energy efficiency through utilizing solar energy and conserving energy. This task can be accomplished by implementation the major elements related to energy efficiency in housing design , such as embark on an optimum photovoltaic system orientation to maximize seize solar energy and produce solar electricity. All the precautions were taken to minimizing the consumption of solar energy for providing the suitable air-condition to the inhibitor of the solar house in addition to use of energy effici

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Publication Date
Thu Dec 13 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Evaluation of Clients’ Satisfaction towards Primary Health Care Centers Services at Baghdad City
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Objective: To evaluate the client's satisfaction about the services provided in primary health care centers in the
city of Baghdad and its impact on the improvement of services.
Methodology: A simple random sample consisting of (200) clients to primary health care centers in the city of
Baghdad, (15-20) clients for each center using a questionnaire to evaluate the client's satisfaction for the service
and the use of the direct method of interview, which lasts for (6-10) minutes.
Results: Results of the study show that the number of men visits to primary health care centers, fewer women
This indicates that the most important responsibilities of family members and private health care is the
responsibility of women than

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Publication Date
Fri Sep 03 2021
Journal Name
Buildings
Structural Efficiency of Hollow Reinforced Concrete Beams Subjected to Partial Uniformly Distributed Loading
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Reinforced concrete (RC) beams containing a longitudinal cavity have become an innovative development and advantage for economic purposes of light-weight members without largely affecting their resistance against the applied loads. This type of openings can also be used for maintenance purposes and usage space of communication lines, pipelines, etc. RC beams are primarily loaded in the plane of the members, which are two-dimensional in a plane stress state and the dominant structural behaviours include bending, shear, or combination of both. In the present study, six numerical models of RC beams with and without openings were simulated by using commercial finite element software ANSYS to evaluate the structural behaviours of those b

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Publication Date
Wed Apr 01 2020
Journal Name
Journal Of Economics And Administrative Sciences
REVIEWING THE IMPLICATIONS OF TRAINING FOR ACADEMIC ADMINISTRATION STAFF AT CENTRAL MICHIGAN UNIVERSITY
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Training has an effect on employees’ performances. Accordingly, the person who is responsible for employees’ development must figure out the most effective way to train and develop employees. Central Michigan University (CMU) has recognized the importance of providing appropriate training for employees who have a duty in advising students. The reason is that these employees have a significant impact on students’ educational performances. Thus, special attention to this category of employees is needed to improve advising quality. This research attempted to explore the impact of training on academic advising at CMU. Face-to-face interviews and online surveys were used as data collection tools for this study. The study scope c

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Publication Date
Mon Mar 04 2013
Journal Name
Iraqi Journal Of Science
Influence of the Beam Size Radiation on the Depth Dose by Using 60Co
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Radiotherapy is medical use of ionizing radiation, and commonly applied to the cancerous tumor because of its ability to control cell growth. The amount of radiation used in photon radiation therapy called dose (measured in grey unit), which depend on the type and stage of cancer being treated. In our work, we studied the dose distribution given to the tumor at different depths (zero-20 cm) treated with different field size (4×4- 23×23 cm). Results show that the deeper treated area has less dose rate at the same beam quality and quantity. Also it has been noted increasing in the field increasing in the depth dose at the same depth even if the radiation energy is constant. Increasing in radiation dose attributed to the scattere

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Publication Date
Sun Dec 31 2006
Journal Name
Journal Of Engineering
Theoretical Simulation Of Stress-Strain Relations For Some Iraqiclays Using The Endochronic Model
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Publication Date
Sat Aug 01 2020
Journal Name
Journal Of Engineering
Experimental Evaluation of Evaporative Cooling for Enhancing Photovoltaic Panels Efficiency Using Underground Water
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This paper presents an experimental study of cooling photovoltaic (PV) panels using evaporative cooling. Underground (geothermal energy) water used to extract heat from it during cooling and cleaning of PV panels. An experimental test rig was constructed and tested under hot and dusty climate conditions in Baghdad. An active cooling system was used with auxiliary an underground water tank to provide cold water as a coolant over both PV surfaces to reduce its temperature. The cellulose pad has been arranged on the back surface and sprays cooling on the front side. Two identical PV panels modules used: without cooling and evaporative water cooling. The experiments are comprised of four cases: Case (I): backside cooling, Ca

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Publication Date
Sun Mar 30 2014
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Optimization of Activated Carbon Preparation from Date Stones by Microwave Assisted K2CO3 Activation
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The preparation of activated carbon (AC) from date stones by using microwave assisted K2CO3 activation was investigated in this paper. The influence of radiation time, radiation power, and impregnation ratio on the yield and methylene blue (MB) uptake of such carbon were studied. Based on Box-Wilson central composite design, two second order polynomial models were developed to correlate the process variables to the two responses. From the analysis of variance the significant variables on each response were identified. Optimum coditions of 8 min radiation time, 660 W radiation power and 1.5 g/g impregnation ratio gave 460.123 mg/g MB uptake and 19.99 % yield. The characteristics of the AC were examined by pore structure analysis, and scan

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Calculate the one – expectation to electronic charge of atomic system contiun two electron
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The aim of this work is to calculate the one- electron expectation value of the electronic charge of atomic system Z=2,3….7 and we compare with He atom . the electronic density function D(r1) of He atom and like ions are evaluated . using Hartree –Fock wave.

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