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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
Wed Jan 24 2024
Journal Name
Pharmacia
Novel anticoagulants in the management of atrial fibrillation: A comprehensive comparative analysis
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Background: Atrial fibrillation (AF) stands as the most prevalent cardiac arrhythmia, with associated risks of stroke and systemic thromboembolism. While vitamin K antagonists, specifically warfarin, have historically been the mainstay for stroke prevention in AF, they come with inherent limitations.

Aim: This review seeks to offer a comprehensive analysis of the efficacy, safety, and clinical advantages of novel oral anticoagulants (NOACs) compared to traditional warfarin in AF management.

Method: A meticulous examination of pivotal clinical trials, meta-analyses, and recent research publications was conducted.

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Crossref
Publication Date
Sun Jan 01 2023
Journal Name
مجلة ميسان للدراسات الأكاديمية
Bond Strength Of 3D Printed Acrylic Resin With Silicone Soft Liner After Ethyl Acetate Surface Treatment:, A Review Of Literature
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Publication Date
Fri May 01 2020
Journal Name
Applied Thermal Engineering
Thermal performance of a flat-plate solar collector using aqueous colloidal dispersions of graphene nanoplatelets with different specific surface areas
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The effects of using aqueous nanofluids containing covalently functionalized graphene nanoplatelets with triethanolamine (TEA-GNPs) as novel working fluids on the thermal performance of a flat-plate solar collector (FPSC) have been investigated. Water-based nanofluids with weight concentrations of 0.025%, 0.05%, 0.075%, and 0.1% of TEA-GNPs with specific surface areas of 300, 500, and 750 m2/g were prepared. An experimental setup was designed and built and a simulation program using MATLAB was developed. Experimental tests were performed using inlet fluid temperatures of 30, 40, and 50 °C; flow rates of 0.6, 1.0, and 1.4 kg/min; and heat flux intensities of 600, 800, and 1000 W/m2. The FPSC’s efficiency increased as the flow rate and hea

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Crossref
Publication Date
Thu Jun 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
The Impact of Architecture design quality in build competitiveness for contracting companies in The Ministry of Housing and Construction of Iraq
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The study aimed at interpreting the role of architectural design quality in in build competitiveness model in accordance with the proposal included the idea of ​​architectural design quality for its removal; interesting design factors of the environment, good design of the spaces, and design aesthetic explanatory variable. The competitiveness dimensions; the level of innovation, stimulate research, and the quality of the company's products, and activating the role of human resources, entrepreneurship, profitability, market share and competitiveness, variable responsive. The study of construction companies in the Ministry of Housing and Construction has taken the Iraqi society for the study. The sample consisted of (48) manage

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Publication Date
Sun Nov 30 2025
Journal Name
Perinatal Journal
Serum inhibin b as a biomarker for ovarian reserve in Iraqi women with hypothyroidism
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The condition known as hypothyroidism is common in women, even in those who are fertile. The quantity and caliber of follicles present in the ovary at any one moment are known as the ovarian reserve. Individuals who are susceptible to a decreased ovarian reserve ought to have an assessment of their ovarian reserve conducted. The purpose of this research is to assess the impact of hypothyroidism on Iraqi women's ovarian reserve using Inhibin B hormone and hormone tests FSH, LH. There was no discernible variation in the average (±SD) age from (20 to 40) years of the patient group compared to the control group (p-value 0.08). However the mean BMI of the patients were statistically significantly different from the controls (P- value 0.006).Wom

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Publication Date
Sun Jul 22 2018
Journal Name
New Journal Of Chemistry
Jahn–teller distortion in 2-pyridyl-(1, 2, 3)-triazole-containing copper (II) compounds
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The syntheses, characterization and experimental solid state X-ray structures of five low-spin paramagnetic 2-pyridyl-(1,2,3)-triazole-copper compounds, [Cu(Ln)2Cl2], are presented in this study, for the following five Ln ligands: L1 = 2-(1-(p-tolyl)-1H-(1,2,3-triazol-4-yl)pyridine), L2 = 2-(1-(4- chlorophenyl)-1H-(1,2,3-triazol-4-yl)pyridine), L3 = 4-(4-(pyridin-2-yl)-1H-(1,2,3-triazol-4-yl)benzonitril), L4 = 2-(1-phenyl-1H-(1,2,3-triazol-4-yl)pyridine) and L5 = 2-(1-(4-(trifluoromethyl)phenyl)-1H-(1,2,3- triazol-4-yl)pyridine). These five [Cu(Ln)2Cl2] complexes each contain two bidentate 2-pyridyl-(1,2,3)- triazole (Ln) and two chloride ions as ligands, with the Cu–N(pyridine) bonds, Cu–N(triazole) and Cu–Cl bonds trans to each othe

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Publication Date
Sat Oct 01 2022
Journal Name
Al–bahith Al–a'alami
HISTORY AND MODERNITY OF POETRY AS : A Reference Of The Modern Poem In Iraq
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One of the most important intellectual issues, which receive attention is the issue of modernity, it has occupied the scholars of all time. However, modern poetry used to have special care in Iraq and in the Arab countries .. it is not strange that the concept of modernity is linked to history .. or having history as the most important dimension of its dimensions .. because Arab poetry is historical and it is moving into an area of ​​the past that is still active in terms of language and literary image .. When some poets found that changing and modernizing poetry became a necessity of evolution, and one of the fundamentals of modernization, the cultural impact did not respond to the desire of poets, and their impulse in modern poetry

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Publication Date
Thu Sep 02 2021
Journal Name
International Journal Of Drug Delivery Technology
Role of Lactobacillus plantarum and Lactobacillus acidophilus as a Treatment of Cryptosporidiosis in Mice
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Objective: To evaluate the therapeutic activity of probiotics mixture of Lactobacillus plantarum and Lactobacillus acidophilus towards Cryptosporidium infection in experimentally infected mice. Oocysts of Cryptosporidium were separated from the stool of humans to infect mice. Methods: Forty male albino mice were split equally into four groups, every group contained 10 mice, the group I (early treated group), were treated from the 1st day from infection to the 11th post-infection, group II (late treated group), were treated from the 4th day from infection to the 15th post-infection, and group (III) (untreated group), were mice considered as a positive control group. Results: It was showed that daily application of a mixture of L. plantarum w

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Scopus (1)
Scopus
Publication Date
Sun Feb 21 2016
Journal Name
Iraqi Journal Of Biotechnology,
Anti-Fungal Activity of Maleamic Acid Derivativesagainst Some Pathogenic Fungi
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Publication Date
Mon May 11 2020
Journal Name
Baghdad Science Journal
Some properties of finite dimensional fuzzy anti-normed linear spaces
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            In this paper the definition of fuzzy anti-normed linear spaces and its basic properties are used to prove some properties of a finite dimensional fuzzy anti-normed linear space.    

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