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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
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Pathological And Immunological Study On Infection With Escherichia Coli In ale BALB/c mice
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Publication Date
Sun Sep 25 2022
Journal Name
Lubricants
Development of Hybrid Intelligent Models for Prediction Machining Performance Measure in End Milling of Ti6Al4V Alloy with PVD Coated Tool under Dry Cutting Conditions
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Ti6Al4V alloy is widely used in aerospace and medical applications. It is classified as a difficult to machine material due to its low thermal conductivity and high chemical reactivity. In this study, hybrid intelligent models have been developed to predict surface roughness when end milling Ti6Al4V alloy with a Physical Vapor Deposition PVD coated tool under dry cutting conditions. Back propagation neural network (BPNN) has been hybridized with two heuristic optimization techniques, namely: gravitational search algorithm (GSA) and genetic algorithm (GA). Taguchi method was used with an L27 orthogonal array to generate 27 experiment runs. Design expert software was used to do analysis of variances (ANOVA). The experimental data were

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Publication Date
Wed Sep 15 2021
Journal Name
Al-adab Journal
The Iraqi countryside in a novel (Exceeded border)
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The novel was generally distinguished from other literary arts in its connection with the living reality as an imaginative practice that relies on political, economic, social, intellectual and cultural references and as a crucial tool in reading cultural references and dive deep into reality. As every novelist has a vision to embody this reality. As every novelist has a vision to embody this reality. The novel of ("Exceeded border by Hammed Al-Kafa’i) is a considered a fertile field for presenting social issues in their apparent structure and revealing the cultural patterns behind them which lies in its deep structure. The novel here moves its characters in its imaginary world in a way that it becomes more capable of adaptation and crysta

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Publication Date
Sun Jan 01 2017
Journal Name
Aro-the Scientific Journal Of Koya University
A Comparative Study for String Metrics and the Feasibility of Joining them as Combined Text Similarity Measures
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Publication Date
Sun Jul 09 2023
Journal Name
Journal Of Engineering
Parametric Study of Active Solar Heating Using a Pebble Bed as a Thermal Collector and Storage Unit
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In this study, pebble bed as an absorber and storage material was placed in a south facing, flat plate air-type solar collector at fixed tilt angle of (45°). The effect of this material and differ- ent parameters on collector efficiency has been investigated experimentally and
theoretically. Two operation modes were employed to study the performance of the solar air heater. An inte- grated mode of continuous operation of the system during the period of (11:00 am – 3:00 pm) and non-integrated mode in which the system stored the solar energy through the day then used the stored energy during the period of (3:00 pm – 8:00 pm). The results of parametric study in case of continuous operating showed that the maximum average temperatur

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Publication Date
Sat Jun 01 2024
Journal Name
Results In Materials
Fabrication and characterization of mesoporous calcium silicate and silver-incorporated mesoporous calcium silicate nanoparticles with low cytotoxicity and antibacterial properties as a dental biomaterial
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Publication Date
Thu Apr 18 2019
Journal Name
Al-kindy College Medical Journal
Evaluation of Ultrasonography in the Diagnosis of Acute Appendicitis with Histopathology as Gold Standard
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Background: Acute appendicitis is the most common surgical abdominal emergency with a life time prevalence of 1 to 7 individuals. Because the clinical diagnosis of acute appendicitis remains a challenge to surgeons, so different aids were introduced like different scoring systems, computer aided programs, ultrasonography, computerized tomography, Magnetic resonance imaging, Gastrointestinal tract contrast studies and laparoscopy to improve the diagnostic accuracy.

Objective: To evaluate ultrasound in the diagnosis of acute appendicitis in those patients clinically diagnosed with histopathology as gold standard.

Methods: A cross sectional study carried in Al-kindy Teaching

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Publication Date
Mon Mar 27 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Design, Synthesis and Preliminary Antimicrobial Evaluation of New Derivatives of Cephalexin
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There is a continuous and massive need for newer cephalosporins that should have resistance against β-lactamases and can be used orally. An approach of using cephalexin, as a well-studied and potent antibacterial compound is considered to prepare new designed derivatives.  These derivatives include the incorporation of amino acid moiety linked through an amide bond with the α-amino group of cephalexin. Certain aliphatic amino acids were used, such as glycine, alanine, valine and proline. The chemical structures of these derivatives were confirmed by IR spectroscopy and elemental analyses. All the synthesized compounds were subjected for preliminary evaluation of antimicrobial activity using well diffusion method, against certa

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Publication Date
Sat Apr 01 2023
Journal Name
Fluid Phase Equilibria
Prediction of solubility of vitamins in the mixed solvents using equation of state
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Publication Date
Sat Sep 05 2020
Journal Name
Al-kindy College Medical Journal
Prevalence of Oral Manifestations of Inflammatory Bowel Disease in Patients Admitted to Sulaymaniyah teaching hospital – Iraq
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The aim of this study is to evaluate the association between IBD and oral symptom and mucosal lesions in patients with Crohn’s disease and ulcerative colitis

Methods: This is a cross-sectional study that has been done in (Kurdistan center for Gastroenterology and hepatology) of Teaching Hospital in Sulaymaniyah-Iraq, which included 101 patients previously diagnosed with Inflammatory Bowel Disease who were interviewed regarding manifestations of inflammatory bowel disease especially oral manifestations. Required data were collected through a specially designed questionnaire,

Results: The patients’ mean age was 45.74±12.58 years. Patients with ulcerative colitis and Crohn’s disease w

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