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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
Sun Mar 03 2024
Journal Name
Mesopotamian Journal Of Cybersecurity
Using Information Technology for Comprehensive Analysis and Prediction in Forensic Evidence
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With the escalation of cybercriminal activities, the demand for forensic investigations into these crimeshas grown significantly. However, the concept of systematic pre-preparation for potential forensicexaminations during the software design phase, known as forensic readiness, has only recently gainedattention. Against the backdrop of surging urban crime rates, this study aims to conduct a rigorous andprecise analysis and forecast of crime rates in Los Angeles, employing advanced Artificial Intelligence(AI) technologies. This research amalgamates diverse datasets encompassing crime history, varioussocio-economic indicators, and geographical locations to attain a comprehensive understanding of howcrimes manifest within the city. Lev

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Publication Date
Mon Jun 30 2025
Journal Name
Zanin Journal Of Science And Engineering
Preparation and Spectral Characteristics of Various Transition Metal Complexes with Novel Azo-dye Based on Tryptamine.
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Novel azo ligand based on tryptamine, and its metal complexes with antioxidant properties were synthesized through chemical methods and characterized through various techniques, including IR, Mass, UV-Vis spectroscopy, elemental analysis, conductivity, magnetic sensitivity, and thermogravimetric analysis. According to the IR spectra of the complexes, the azo-ligand, [5-(2-(3H- 1-indol-3-yl) ethyl) diazenyl) quinolin-8-ol] coordinates with metal ions through the nitrogen atom in the quinoline ring and the oxygen atom of the hydroxyl group. Thermal analysis techniques were employed to investigate the thermal behavior of the compounds. The results revealed that the metal complexes possess higher thermal stability compared to the free ligand. T

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Publication Date
Tue Apr 30 2024
Journal Name
Iraqi Journal Of Science
Synthesis and Characterization of some new heterocyclic derivatives from aromatic carbonyl ‎compounds and carboxylic acids with Evaluation some of them for biological activity
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     In this research investigation, a total of eighteen diverse tetra- and penta-lateral cyclic compounds were synthesized. These included 1,3,4-thiadiazole, thiazolidin-4-one (via an alternative method), 1,2,4-triazole, carbothioamide, thiazole-4-one, azetidin-2-one, and oxazole. The synthesis procedure entailed a sequence of reactions. The thiazolidine-4-one 1 was obtained by reaction p-aminobenzoic acid with thiosemicarbazide, followed by treatment with p-tolualdehyde to produce Schiff base 2. Reaction Schiff base 2 with mercaptoacetic acid in dry benzene was carried out to produce thiazolidine-4-one 3. In another synthesis pathway, the esterification of p-nitro benzoic acid with ethanol in the presence of sulfuric acid was

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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of The Association Of Arab Universities For Studies And Engineering Researches
Dewatering Effect on Virtual Settlement of Pile Foundation: Case Study in Bab Al-Mudham Area, Baghdad-Iraq
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The need for Dewatering is very important in construction workshops field and sometimes it needs to pay more attention as a result of its impacts on causing additional settlement of nearby pile foundations. Dewatering construction may become a costly topic if ignored during project planning and designing .In this paper a simplified procedure maybe adopted to calculate the foundation settlement induced by using dewatering system which is required to lower the water table level to reach a dry condition during construction. Synthesized case study adopted at a specified location in Baghdad city and analysis are computed for two types of piles both of them are submerged with water. Results shows the effect of dewatering on pile foundatio

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Publication Date
Tue May 20 2008
Journal Name
Journal Of Planner And Development
Urban Area Administration
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As known, all urban areas are submitted to supervision of independent administration and agencies taken the responsibility of full-filling the service function and protecting the environment with limited investment allocated , controlled by several laws and arrangements, that are contradictory to each other , the result , deteriorate the level of provided services in urban areas and different environmental problems apper , In addition to waste of efforts and resources , This required a great interest to urban areas administration . So , this paper gives attention to the basic standards that must take in consideration of urban areas administration , and the constraint that faces the administration agencies in general , to achieve

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Publication Date
Thu Apr 01 2021
Journal Name
Biochemical And Cellular Archives
Design, Synthesis and Antibacterial Evaluoation of mutual Prodrugs of Antioxidants With Different quinolone Antibiotics
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Publication Date
Thu Dec 15 2022
Journal Name
Al-academy
Evaluating the education quality in the College of Fine Arts "Design Department as a model"
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Education quality evaluation is one of the objectives of education quality. The evaluation includes assessing the education standards and academic program outcomes to develop intellectual, scientific and practical concepts for the educational structure. It considers the determination of the rates of the number of accepted students and graduates. The research focuses on "what are the levels of education quality according to the evaluation mechanisms in the design department" to enhance the quality system and the objectives of theoretical and applied education.
It is identifying the levels of education quality and evaluating it according to the numbers and rates of graduate students of the design department branches for morning and ev

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Publication Date
Mon Nov 01 2021
Journal Name
Chaos, Solitons & Fractals
Dynamic analysis of a harvested fractional-order biological system with its discretization
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Publication Date
Fri May 21 2021
Journal Name
International Journal Of Pavement Research And Technology
Developing Resilient Modulus Prediction Models Based on Experimental Results of Crushed Hornfels Mixes with Different Gradations and Plasticity
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Publication Date
Mon Jun 27 2022
Journal Name
. J Pharm Negative Results
Synthesis, Antioxidant, antibacterial and docking structure of new dihydro-pyrimidine derivatives containing multi phenol
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Newly series of 6,6’-((2-(Aryl)dihydropyrimidine-1,3(2H,4H)-diyl)bis(methylene))bis(2-methoxy phenol) (3a-i) were synthesized from cyclization of 6,6’-((propane-1,3-diylbis (azanediyl)) bis(methylene)) bis(2-methoxyphenol) with several aryl aldehyde in the presence of acetic acid. The newly compounds characterized from their IR, NMR and EIMs spectra. The antioxidant capacity of these compounds screened by utilizing DPPH and FRAP assays. Compounds 3g and 3i exhibited significant antioxidant capability in both assays. Docking study for these compounds as a potential inhibitors of gyrase enzyme were carried out. Compound 3g exhibited significant inhibition with binding free energies (DG) higher than novobiocin. compounds 2, 3a, 3b, 3

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