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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 18 2018
Journal Name
International Journal Of Pharmaceutical Quality Assurance
The Role of Soluble L-Selectin with Polymorphism in Iraqi Arabs Patients with Diabetes Mellitus Type 2
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Diabetes mellitus type 2 [DMT2] is a disturbance of metabolism and complex diseases influenced by environmental, genetic agents, and linked with inflammation, happens when the pancreas either does not use the insulin as it should or the body does not make enough insulin, lead to insulin resistance [IR] alongside with gradual loss of ß-cell secretory ability. The aim of this study was to investigate the role of soluble L-selectin (sL-selectin) in diabetes mellitus type 2 patients in Iraqi Arabs patient. Study includes seventy six Iraqi Arabs patients (male and female) having newly diagnosed type 2 diabetes mellitus (T2DM), with Fifty three Iraqi Arabs healthy subjects matched in age, sex and ethnic group. Patients and healthy subjec

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Publication Date
Tue Jun 25 2024
Journal Name
World Academy Of Sciences Journal
Expression of programmed death ligand 1 in patients with triple‑negative breast cancer: Association with clinicopathological parameters
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The utilization of targeted therapy for programmed death ligand 1 (PD‑L1) has emerged as a prominent focus in contemporary clinical trials, particularly in the context of immune checkpoint inhibitors. The prognostic significance of the expression of PD‑L1 in invasive mammary cancer remains a subject of discussion in clinical oncology, requiring further exploration, despite its recognition as a biomarker for responsiveness to anti‑PDL1 immunotherapy. The present study was conducted to investigate the immunohistological expression of PD‑L1 in women with triple‑negative breast cancer (TNBC), with a particular focus for searching for the associated clinical and pathological characteristics. The present retrospective study examined the

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Publication Date
Wed Mar 29 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Possible Augmentive Effect of Antioxidant Vitamin C in Patients with Essential Hypertension Treated with Amlodipin or Enalapril
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Hypertension is identified as one of the most significant risk factors for cardiovascular diseases (CVDs). There is growing evidence showing that oxidative stress plays a major role in hypertension. Increased production of reactive oxygen species and decrease bioavailability of antioxidant have been demonstrated in experimental and human hypertension. The present study was directed to determine the beneficial effect of the antioxidant vitamin C in patients with essential hypertension treated with the calcium channel blocker (amlodipine) or with the angiotensin converting enzyme inhibitor (enalapril). Ninety six patients (50 females and 46 males) with essential hyp

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Publication Date
Sun Jun 16 2019
Journal Name
Al–bahith Al–a'alami
The Exposition of University Youth to Television Advertising and its Reflection on the Development of their Cognitive Abilities A survey of students (College of Media / University of Baghdad) as ample
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This research is aimed at identifying the communicative habits and the impact of the content on the communicative process, especially the youth audience, which is one of the most important categories to which the advertisement is directed, as young people face life with passion and aspiration that make then responsive to all the influences used by the media in designing advertisements which use all the techniques and methocls to attract young people, such as relying on drama , artistic tricks, musical phrases and advertising slogans that respond to the desire of young people in entertainment.
The research aims to identify the reflection of television advertising and its impact on the development of the cognitive abilities of universi

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Publication Date
Sun Feb 26 2012
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Study the Effect of Annealing Temperature on the Structural, Optical and Electrical Properties of ZnS Thin Films
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The structural, optical and electrical properties of ZnS films prepared by vacuum evaporation technique on glass substrate at room temperature and treated at different annealing temperatures (323, 373, 423)K of thickness (0.5)µm have been studied. The structure of these films is determined by X-ray diffraction (XRD). The X-ray diffraction studies show that the structure is polycrystalline with cubic structure, and there are strong peaks at the direction (111). The optical properties investigated which include the absorbance and transmittance spectra, energy band gab, absorption coefficient, and other optical constants. The results showed that films have direct optical transition. The optical band gab was found to be in the range t

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Publication Date
Thu Feb 26 2026
Journal Name
Sciences Journal Of Physical Education
Analytical study of the causes of winning and losing according to some technical indicators among young boxers
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Publication Date
Thu May 30 2024
Journal Name
Proximus Journal Of Sports Science And Physical Education
A COMPARATIVE STUDY OF THE MOST IMPORTANT PERSONALITY TRAITS BETWEEN PRACTITIONERS AND NON-PRACTITIONERS OF SPORTS ACTIVITY
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The researchers reached many conclusions, the most important of which was the distinction of practitioners of sports activity with high degrees in the trait (social). At the same time, it was low in the trait (aggression –restraint-desisting) and non-practitioners were distinguished by sports activity with high degrees in the trait (aggression –restraint-desisting). In contrast, the degree was low in the trait (social), and there were significant differences in favor of practitioners of the activity of the athlete, Through the conclusions, the researchers recommend the need for university students to practice sports activities because of their positive impact on their health in general and on the deve

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Publication Date
Fri Apr 21 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees22fr
Study of the x-ray diffraction lines of calcium titanate nanoparticle using SSP method and Scherrer method
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In this study, the modified size-strain plot (SSP) method was used to analyze the x-ray diffraction lines pattern of diffraction lines (1 0 1), (1 2 1), (2 0 2), (0 4 2), (2 4 2) for the calcium titanate(CaTiO3) nanoparticles, and to calculate lattice strain, crystallite size, stress, and energy density, using three models: uniform (USDM). With a lattice strain of (2.147201889), a stress of (0.267452615X10), and an energy density of (2.900651X10-3 KJ/m3), the crystallite was 32.29477611 nm in size, and to calculate lattice strain of Scherrer (4.1644598X10−3), and (1.509066023X10−6 KJ/m3), a stress of(6.403949183X10−4MPa) and (26.019894 nm).

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Publication Date
Mon Feb 21 2022
Journal Name
Open Access Macedonian Journal Of Medical Sciences
Prospective Descriptive Study of Radiological and Functional Outcomes of Volar Barton’s Fracture Fixed by Volar Locked Plate
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BACKGROUND: Volar Barton’s fracture is a shearing mechanism of injury that results in fracture and subluxation of distal end radius in which volar rim of the distal radius is displaced with hand and carpus. Open reduction and volar plate fixation ensure more stable change of displacement, preservation of reduction, and early mobilization. AIM: This study aims to assess the functional and radiological outcome results of volar Barton’s fracture treated by volar buttress plate using the demerit points system of Gartland and Werley. PATIENTS AND METHODS: This study is a prospective descriptive observational study on 32 patients who were treated with ORIF by volar buttress plate for isolated volar Barton’s fractures between Fe

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Publication Date
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Agricultural Sciences
A STUDY OF ECONOMIC, SOCIAL, AND INSTITUTIONAL FACTORS AFFECTING THE ADOPTION OF THE HIGH-RANK WHEAT SEEDS
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The aim of this research is to investigate the effect of economic, social and institutional factors on adoption within the national program for the propagation of high-rank seeds of wheat crop. 170 questionnaires were collected, 50% of them were participants in the program from Wasit and Babil governorates. Probabilistic regression models were used to know this effect, and the possibility of adopting Farmers of improved seeds produced from the national program for the multiplication of seeds of higher grades using the (ADOPT) program. The adoption rate was 0.12%, and the total number of adopters were 12 farmers, at a rate of 14.2%. Tobit model was estimated  to find out the impact of the profitability of the dunum, capital, farm si

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