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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
Mon Jan 01 2018
Journal Name
Aip Conference Proceedings
Synthesis and characterization study of n-Bi2O3/p-Si heterojunction dependence on thickness
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Publication Date
Fri Nov 01 2019
Journal Name
Journal Of Global Pharma Technology
Synthesis and Phase Transition Study of New Mesogence Derived from 1, 4-Phenylenediamine
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This work include synthesized and characterization the compound [I] by reaction 1,4-phenylenediamine with chloro acetic acid then this compound reaction with methanol in present sulfuric acid to synthesized ester compound [II] after that reaction with hydrazine hydrate to synthesized acide hydrazide [III] and the later compound reaction with substituted acetophenone[IV]n to synthesized substituted acetophenone hydrazones[V-XI]. In addition synthesized4-formylpyrazole derivatives [XIIXVIII] via cyclisation substituted acetophenone hydrazones [V-XI] with Vilsmeier-Haack reagent DMF/POCl3. The compounds characterized by melting points, FTIR, 1HNMR and mass spectroscopy. The mesomorphic behavior studied by using polarized optical microscopy and

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Publication Date
Sun Jun 21 2020
Journal Name
Baghdad Science Journal
Synthesis of Gold Nanoparticles by using Batch Method and Study its Antibacterial Activity
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The research involves preparing gold nanoparticles (AuNPs) and studying the factors that influence the shape, sizes and distribution ratio of the prepared particles according to Turkevich method. These factors include (reaction temperature, initial heating, concentration of gold ions, concentration and quantity of added citrate, reaction time and order of reactant addition). Gold nanoparticles prepared were characterized by the following measurements: UV-Visible spectroscopy, X-ray diffraction and scanning electron microscopy. The average size of gold nanoparticles was formed in the range (20 -35) nm. The amount of added citrate was changed and studied. In addition, the concentration of added gold ions was changed and the calibration cur

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Publication Date
Fri Jun 06 2025
Journal Name
Discover Education
A qualitative study on the beliefs and perceptions of inaugural PharmD program graduates
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Background There is an increasing need for pharmacists to incorporate more patient care targeting. Consequently, the productivity of pharmacy programs can be enhanced by evaluating the advantages and disadvantages of pharmacy curriculum. Objectives To assess the beliefs, perceptions, and challenges of the College of Pharmacy –The University of Baghdad PharmD graduates regarding the PharmD program. Method Qualitative research methodology was implemented. Graduate PharmD candidates were interviewed either inperson or via telephone. The interviews were conducted in a semi-structured format, utilizing a predetermined interview guide that included open-ended questions. Thematic analysis was implemented to analyze the data. Results A total of 2

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Publication Date
Mon Nov 15 2021
Journal Name
2021 Third International Sustainability And Resilience Conference: Climate Change
Biodiversity and occurrence of plant viruses over four decades: Case study for Iraq
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Publication Date
Tue Jan 01 2019
Journal Name
Aip Conference Proceedings
Fabricating and study effect of the concentrations electrolyte for an alkaline electrolysis cell
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Publication Date
Thu Aug 31 2023
Journal Name
Journal Of Wasit For Science And Medicine
Synthesis, Characterization and Antimicrobial Study of Polyacetal-Co complex/Nano Chitosan polymer blend
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Polycyclicacetal was prepared by the reaction of PEG with 4-nitrobenzaldehyde. Cobalt was used for producing a polymer metal complex and solution casting was used to produce a polymer blend including nano chitosan. All produced compounds have been characterized by FT-IR, DSC/ TGA, and SEM techniques as well as biological activity. The production of polyacetal is illustrated by the FT-IR analysis. The DSC/TGA results indicate the prepared polymer blends' thermal stability. Staphylococcus aureas, Klebsiella pneumoniae, Bacillus subtilis, and Escherichia coli were the four types of bacteria selected to study and evaluate the antibacterial activity of produced polyacetal, its metal complex, and polymer blend. Results indicates that ther

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Publication Date
Fri Jul 21 2023
Journal Name
Journal Of Engineering
Comparison Study between Iraqi Conditions of Contract and FIDIC Conditions- The Red Book
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Reconstruction in Iraq requires coherent legitimate frameworks that are able to detail obligations, rights and responsibilities of the parties participating in reconstruction projects, regardless their type or delivery system.
Conditions of Contract can be considered an important component of these frameworks. This paper investigates flexibility and appropriateness of the application of Iraqi conditions of contract in reconstruction projects. These conditions were compared to FIDIC Conditions. The objective wasn't comparing individual clauses, but rather exploring the principles and philosophy laying behind each conditions, and to what extent each conditions care about realizing equity between main contract parties. Validity of applic

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Publication Date
Tue Oct 23 2018
Journal Name
Journal Of Economics And Administrative Sciences
Comparative study of between P chart and Multinomial Fuzzy quality control chart ( FM).
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Quality is one of the important criteria to determine the success of product. So quality control is required for all stages of production to ensure a good final product with lowest possible losses. Control charts are the most important means used to monitor the quality and its accuracy is measured by quickly detecting unusual changes in the quality to maintain the product and reduce the costs and losses that may result from the defective items. There are different types of quality control charts and new types appeases involving the concept of fuzziness named multinomial fuzzy quality control chart (FM) , dividing the product to accepted and not may not be accurate therefore adding fuzziness concept to quality charts confirm and a

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Publication Date
Wed Dec 15 2021
Journal Name
Al-academy
The Role of Contemporary Interactive Art Works Economically and Culturally "An Analytical Study"
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The aim of the research is to identify the economic and cultural role of contemporary interactive artworks from the public's point of view, with knowledge of the most important obstacles and proposals to improve the level of design and spread of interactive artworks. The descriptive approach was used, and the researcher used a questionnaire tool that was distributed to the audience for the events of Noor Al Riyadh (2021) and the size of the participating sample was (194) individuals from all spectrums of society. It was found through the results of the existence of public approval of the economic role of contemporary interactive artworks, as they contribute to supporting the national economy. It attracts the public to attend various paid

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