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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
Fri Dec 23 2022
Journal Name
F1000research
Association between polymorphisms within the gene coding for tumor necrosis factor (TNF)-alpha with outcomes of treatment in a sample of Iraqi patients with ankylosing spondylitis taking etanercept: an observational study
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Background:Ankylosing spondylitis (AS) is a progressive, chronic inflammatory illness with an unclear etiology that explicitly targets the vertebral column, peripheral joints, and extraarticular tissues. The purpose of this research was to investigate if the existence of single nucleotide polymorphisms (SNPs) in the promoter region of the tumor necrosis factor-alpha (TNF-α) gene at positions -1031T/C (rs199964), -857C/T (rs1799724) and -806C/T (rs4248158) in a sample of Iraqi AS patients could influence the patients' outcomes with etanercept.

Methods:Sixty patients with established AS receiving only etanercept were selected to enroll in this study, with a mean age of 40.75±8.6

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Publication Date
Thu Oct 23 2025
Journal Name
Baghdad Science Journal
Continuous Flow Injection-Turbidimetric Analysis for Determination of Cobalt (II) Ion in Alloys Using a Microcell with Irradiation Sources at 0–180° Using a Single Solar Cell as a Detector
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A cost-effective and efficient detector was created to conduct thorough turbidimetric measurements by reaction of Co (II) ion with calcium ferro cyanide to form bright green particulate, using the method of continuous flow injection analysis, the use of NAG-5SX1-1D-SSP Analyzer in determining cobalt (II) ion in a test for the validity of the new design. The NAG-5SX1-1D-SSP Analyzer is composed of five irradiation sources of white snow leds having the diameter of 10 mm with one solar cell of 55 mm length, 13.5 mm width. Using a selector switch to select the optimum voltage to be used which was 2.7 VDC. Under conditions of optimization, cobalt (II) ion was determined at 0.005–20 mmol. L–1(n = 23) while linearity dynamic range 0.005–7 mm

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Publication Date
Thu Dec 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Assessment of serum levels of monocyte chemoattractant protein 1 (MCP 1) in patients with periodontitis and atherosclerotic cardiovascular disease
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Background: Monocyte chemotactic protein-1 (MCP-1) is a chemokine expressed by inflammatory and endothelial cells. It has a crucial role in initiating, regulating, and mobilizing monocytes to active sites of periodontal inflammation. Its expression is also elevated in response to pro-inflammatory stimuli and tissue injury, both of which are linked to atherosclerotic lesions. Aim of the study: To determine the serum level of MCP-1 in patients with periodontitis and atherosclerotic cardiovascular disease in comparison to healthy control and evaluate the biomarker's correlations with periodontal parameters. methods: This study enrolled 88 subjects, both males and females, ranging in age from 36-66 years old, and divided into four groups: 1<

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Publication Date
Sat Apr 01 2017
Journal Name
Diyala Journal For Pure Science
Determination of IL-35, PTH, Ferritin and Other biochemical parameters in sera of Iraqi Men with chronic kidney failure.
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Chronic kidney Failure, a progressive disease, includes both medical and biochemical features that damage kidneys and decrease their abilities to work effectively, this disease is characterized by a chronic disorders to both the innate and adaptive immune systems, generate a complex and not fully understood immune dysfunction. In the present study, (30) men suffering from chronic kidney failure with age in range (40-55) year and (30) healthy men within the same range of age were enrolled in this study. The aim of this study is to highlight the role of immunological aspect (IL-35), hormonal aspects (PTH), some functional proteins and immunological electrolytes in sera of chronic kidney failure (CKF) patients. Biochemical parameters were dete

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Publication Date
Sat Jun 15 2024
Journal Name
Obstetrics & Gynaecology Forum
THE ROLE OF FUNGAL INFECTIONS IN THE PATHOGENESIS OF DIALYSIS-DEPENDENT AND NON-DIALYSIS-DEPENDENT PATIENTS WITH KIDNEY DISEASE
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Abstract The results of isolation, morphological and microscopic diagnosis, Chromic Agar, Vitik technology and Bact Alert showed that the diagnosis of fungi isolated from blood samples of end-stage renal patients who did not undergo dialysis and those who underwent dialysis was 60 samples for each type. The total number of fungal isolates isolated from people who did not undergo dialysis was 26 pathogenic fungal isolates, with a percentage frequency of 43.33%. In this study, 4 genera of pathogenic fungi were identified: Candida spp, Rhodotorula spp, Cryptococcus spp. and Aspergillus spp. The number of Candida isolates reached 13 isolates, with a frequency of 50%. The results also showed that the diagnosed species from the genus Rhodotorula

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Publication Date
Mon Jan 01 2018
Journal Name
Front Public Health
Association of Cytochrome CYP1A1 Gene Polymorphisms and Tobacco Smoking with the Risk of Breast Cancer in Women from Iraq
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Background: CYP1A1 gene polymorphisms and tobacco smoking are among several risk factors for various types of cancers, but their influence on breast cancer remains controversial. We analyzed the possible association of CYP1A1 gene polymorphisms and tobacco smoking-related breast cancer in women from Iraq. Materials and methods: In this case-control study, gene polymorphism of CYP1A1 gene (CYP1A1m1, T6235C and CYP1A1m2, A4889G) of 199 histologically verified breast cancer patients' and 160 cancer-free control women's specimens were performed by using PCR-based restriction fragment length polymorphism. Results: Three genotype frequencies (TT, TC, and CC) of CYP1A1m1T/C appeared in 16.1, 29.6, and 54.3% of women with breast cancer, respectiv

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Publication Date
Tue Jan 03 2023
Journal Name
The Egyptian Journal Of Hospital Medicine
High Tumor Levels of Ki-67, VEGF and Endostatin Are Associated with Progression of Breast Cancer in Iraqi Women
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Background: Breast cancer (BC) is the most widespread cancer among women worldwide. Its incidence and mortality rates have risen in the previous three decades as a result of changes in risk factor profiles, improved cancer registry, and cancer detection. Objective: The study's goals were to establish if Ki-67 could be used as a potential marker in serum of cancer disease patients as well as their interaction with vascular endothelial growth factor (VEGF) and ES in various stages of breast cancer to assess their function in the progression of BC. Materials and Methods: The levels of Ki-67, VEGF and endostatin (ES) in serum were assessed by commercial enzyme linked immunosorbent assay (ELISA) kits in 60 women diagnosed with breast cancer

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Publication Date
Sun Jan 01 2023
Journal Name
The Egyptian Journal Of Hospital Medicine
High Tumor Levels of Ki-67, VEGF and Endostatin Are Associated with Progression of Breast Cancer in Iraqi Women
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Publication Date
Sun Jan 01 2023
Journal Name
The Egyptian Journal Of Hospital Medicine
Assessment of Plasma Jet Therapy of Tooth Root Canal Infected with Escherichia Coli and Enterococcus Faecalis Biofilm In Vitro
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Background: Common and persistent isolate ina the teeth following failed therapy of the root canal is the gram-positive facultative bacterium Enterococcus faecalis and Escherichia coli, which develop biofilm through a complicated process that results in the formation of a biofilm. Enterococcus faecalis and Escherichia coli are significant factors that cause chronic periradicular lesions after root canal therapy. Aim: This study aimed to treat the root canal tooth infected with Escherichia coli and Enterococcus faecalis Methods: In this study biofilm formation was done for Escherichia coli in growth phase cultured in a brain heart broth Enterococcus faecalis and Escherichia coli cultured in Luria-Bertani (LB) infusion medium for 18 hrs. Then

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Publication Date
Wed Apr 01 2015
Journal Name
Journal Of Economics And Administrative Sciences
Public expenditures transferring and its role in the redistribution of income with particular reference to the experiences of elected
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After the success of the reforms Keynesian save the capitalist system from collapse and to apply the concepts of state intervention in economic activity in order to revive aggregate demand to achieve the purposes of macro-economic policies which draw their scope of economic (John Keynes) theory of effective demand, which created the new role of the state away from the classical concepts. Valley transmission role of the State of (State Guardian) to the process of state overlapping that increased and social functions have become responsible for raising the standard of living of classes with limited incomes, in particular, and the rest of the classes in general, through the expansion of the delivery of public servic

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