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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 Jun 01 2024
Journal Name
Baghdad Science Journal
Synthesis, Characterization, Thermal Analysis Study and Antioxidant Activity for Some Metal Ions Cr (III), Fe (III), Mn (II) and Pd(II) Complexes with Azo Dye Derived from p-methyl-2-hydroxybenzaldehyde
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ليكاند ازو جديد. 4-((3-formyl-2-hydroxyphenyl)diazenyl)-N-(5-methylisoxazol-3-yl)benzenesulfonamide, الليكاند المحضر استعمل لتحضير معقدات من ايونات معادن مختلفة مثل الكروم الثلاثي والمنغنيز الثنائي والحديد الثلاثي  والبلاديوم الثنائي بنسب مولية (1:1) ( ليكاند : فلز) نتائج التشخيص للمركبات يتقنيات مطيافية الاشعة فوق البنفسجية الاشعة تحت الحمراء الرنين النووي المغناطيسي البروتوني والكربوني وطيف الكتلة والتحليل الدقيق للعناصر ومحتوى الفلز وال

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Publication Date
Sun Dec 06 2009
Journal Name
Baghdad Science Journal
Synthesis and Characterization of (Fe(II),Co(II),Ni(II) and Cu(II)) Complexes with Schiff Base derived from [benzoyl hydrazine] with [benzyl mono oxime]
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The reaction of [Benzoyl hydrazine] with [Diphenyl mono oxime] and Glacial acetic acid was carried out in methanol gave a new tridentate ligand [Benzoic acid (2-hydroxyimino- 1, 2-diphyneylethylidene) - hydrazide]. This ligand was reacted with some metal ions (Fe(II), Co(II), Ni(II), and Cu(II)) in methanol with (1:1) metal : ligand ratio to give a series of new complexes of the general formula [M(L)Cl2.H2O], where M= Fe(11), Co(11), Ni(11) and Cu(11). All compounds were characterized by spectroscopic methods (I.R, UV-Vis), elemental microanalysis (C.H.N), atomic absorption, magnetic susceptibility, and conductivity measurements. From the obtained data the proposed molecular structures were suggested for the complexes of Fe

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Publication Date
Sun Dec 06 2009
Journal Name
Baghdad Science Journal
Synthesis and Characterization of (Fe(II),Co(II),Ni(II) and Cu(II)) Complexes with Schiff Base derived from [benzoyl hydrazine] with [benzyl mono oxime]
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The reaction of [Benzoyl hydrazine] with [Diphenyl mono oxime] and Glacial acetic acid was carried out in methanol gave a new tridentate ligand [Benzoic acid (2- hydroxyimino- 1, 2-diphyneylethylidene) - hydrazide]. This ligand was reacted with some metal ions (Fe(II), Co(II), Ni(II), and Cu(II)) in methanol with (1:1) metal : ligand ratio to give a series of new complexes of the general formula [M(L)Cl2.H2O], where M= Fe(11), Co(11), Ni(11) and Cu(11) . All compounds were characterized by spectroscopic methods (I.R, UV-Vis), elemental microanalysis (C.H.N), atomic absorption, magnetic susceptibility, and conductivity measurements. From the obtained data the proposed molecular structures were suggested for the complexes of Fe (II), Co (II)

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Publication Date
Sun Feb 08 2026
Journal Name
Al–bahith Al–a'alami
Media separation: The Relationship of Arab Immigrants with the Media of the Countries of Diaspora (Sweden as a model) (A Research Derived from PhD Dissertation)
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The research seeks to study the subject (Media separation: the Relationship of Arab Immigrants with the Media of the Countries of Diaspora/ Sweden as a model). Where this phenomenon, "problem" has not been subjected to an in-depth study to find out the causes of this media separation and its repercussions on the immigrant, whether in the problem of integration, or his opportunity to work, or adapt to live in the new society.

Separation is a kind of word that is rarely used in Arabic media studies, relevant, sometimes, to the meaning of “refraining from watching TV or listening to the radio or reading newspapers”. Sometimes, it means “not tuning to or using any form of media like radios or newspapers to be updated about what

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Publication Date
Wed Jul 27 2022
Journal Name
International Journal Of Health Sciences
Detection of coxsackie virus B and measurement level of Tumor necrosis factor alpha in patients suffered in T1DM with coxsackie virus infection
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Objective. Infection with Coxsackie virus. This virus that damages pancreatic cells, has long been linked to the onset of insulin-dependent diabetic mellitus (IDDM). Pro-inflammatory cytokines can be produced as a result of this illness. Tumor necrosis factor-a is one of these pro-inflammatory cytokines. Materials and Methods. Blood sample were collected from 180 Iraqi participants. Ninety of them is type 1 diabetic patients and other 90 is healthy control .both groups were tested for the incidence of Coxsackie virus B IgG. So the patients groups is divided to two groups according to sero positivity of CVB-IgG .all 180 patients tested to measure of level of TNF-α. Results. The Results showed increasing in levels of TNF-α in CBV po

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Publication Date
Sun Feb 08 2026
Journal Name
Journal Of The College Of Law /al-nahrain University
The financial regulations approved in private universities and colleges in accordance with the Law of Private Higher Education No. (25) of 2016
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Publication Date
Sun Jan 02 2011
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Relation-ships of neonatal septicemia with the mean serum levels of IL-8 and IL-1 in three large hospitals in Baghdad
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Publication Date
Sun Jul 30 2023
Journal Name
Iraqi Journal Of Science
Integration of Sunflower and Sorghum Water Extracts Applied Alone or in Combination With Reduced Doses of Chevalier for Weed Control in Wheat
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      Field trial was conducted with the aim of utilizing extract of allelopathic crop to reduce the use of synthetic herbicides in wheat fields. Sorghum extract at 12 L /ha, sunflower extract at 12 L /ha, combination of sorghum and sunflower extracts at 12 L /ha and chevalier at 25, 50 and 100% of recommended dose were applied alone or in combination with each other. Weed free and weedy check treatments were included for comparison. The experiment was conducted in a randomized complete block design with three replications. The results showed that the recommended  dose of chevalier  treatment recorded lowest means of weed density 15.7, 23.7, 25.3 and 27.9 weeds m-2and weeds dry weight 13.4, 16.4, 23.3 and 29.2 g m-2 and gave

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Publication Date
Wed Jul 07 2010
Journal Name
Al-mustansiriya J. Sci
Synthesis and Spectroscopic Studies of New Heterocyclic Azo Dye and Their Complexes with Selected Metal Ion
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Coupling reaction of 4-aminoantipyrene with 8-hydroxyqunoline gave the new bidentate azo ligand 5-(4-antipyrene azo)-8-hydroxyqunoline. Treatment of this ligand with the following metals ions (MnII, CoII, NiII, CuII and ZnII) in aqueous ethanol with a 1:2 M:L ratio yielded a series of neutral complexes of the general formula [M(L)2Cl2]. The prepared complexes were characterized using flame atomic absorption, FT.IR, UV-Vis spectroscopic as well as magnetic susceptibility and conductivity measurements. Chloride ion content were also evaluated by (Mohr Method). From above data, the proposed molecular structure for these complexes as octahedral geometry.

Publication Date
Sun Feb 08 2026
Journal Name
Al-qadisiyah Journal Of Pure Science
Synthesis and Spectral Studies of Heterocyclic Azo Dye Complexes with Y(III) and La(III)Ions.
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