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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
Mon Jul 01 2024
Journal Name
Russian Journal Of Organic Chemistry
Synthesis and Study of the Biological Activity of New Compounds Derived from 4-(5-Phenyl-1,3,4-oxadiazole-2-yl)aniline
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Publication Date
Sat May 01 2021
Journal Name
Https://www.researchgate.net/journal/journal-of-physics-conference-series-1742-6596
The management of water distribution network using GIS application case study: AL-Karada area
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Abstract<p>Clean water supply is one of the major factors contributing significantly to society’s socio-economic transformation by improving living standards, health, and increasing productivity. It is imperative to plan and construct appropriate water supply systems in modern society, which supply various segments of society with safe drinking water according to their requirements to ensure adequate and quality water supply. In the current study, here was an attempt to develop a model for geographic information systems to manage the assets of the water distribution networks in the Karrada region and to evaluate the network geometrically, and from the results of the engineering analysis of the</p> ... Show More
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Publication Date
Mon Apr 04 2016
Journal Name
European Journal Of Oral Sciences
Experimental polyethylene-hydroxyapatite carrier-based endodontic system: an in vitro study on dynamic thermomechanical properties, sealing ability, and measurements of micro-computed tomography voids
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The dynamic thermomechanical properties, sealing ability, and voids formation of an experimental obturation hydroxyapatite-reinforced polyethylene (HA/PE) composite/carrier system were investigated and compared with those of a commercial system [GuttaCore (GC)]. The HA/PE system was specifically designed using a melt-extrusion process. The viscoelastic properties of HA/PE were determined using a dynamic thermomechanical analyser. Human single-rooted teeth were endodontically instrumented and obturated using HA/PE or GC systems, and then sealing ability was assessed using a fluid filtration system. In addition, micro-computed tomography (μCT) was used to quantify apparent voids within the root-canal space. The data were statistically analys

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Publication Date
Wed May 01 2013
Journal Name
Iraqi Journal Of Embryos And Infertility Research
Assessment and correlation of Anti-sperm antibod-ies to sperm parameters in normozoospermic men
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The immune infertility caused by anti-sperm antibodies (ASAs) represented about 10–20% of infertility among the couples. The ASAs interfere with sperm parameters such as sperm motility and sperm ability to penetrate cervical mucus, sperm-oocyte binding, and fertilization and embryo development. Objectives: The present study designed to assess semen analysis, presence of ASAs and DNA fragmentation index as well as correlation within these parameters in normzoospermic Iraqi subjects Patients, Materials, and Methods: A total number of Iraqi subjects (116) with range of age (20-51) years and their mean duration of infertility (4.70 ± 2.77). Seminal fluid for macroscopic and microscopic assessments done according to WHO 2010 criteria. The

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Publication Date
Sat Aug 03 2013
Journal Name
European Journal Of Scientific Research
Serum Levels of Anti Intrinsic Factor Antibodies and α1- Antitrypsin in Alcohol-Dependent Males
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Excess alcohol consumption is associated with numerous metabolic changes and homeostasis disturbances of many macro- and micro-elements in the body. It has been associated with multiple pathologies at all levels. In the digestive apparatus, alcohol has generally been related to its toxic effects upon the liver. Alpha-1 antitrypsin (α-1 AT or AAT) plays an important role in controlling inflammation, coagulation and repair mechanisms in the body and most α-1 AT in the body is produced by the liver; from the other hand, Intrinsic factor (IF), which is a glycoprotein produced by the parietal cells of the stomach is necessary for the absorption of vitamin B12 in the small intestine. This study was designed to assess serum levels of α-1 AT and

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Publication Date
Thu May 11 2023
Journal Name
Engineering Applications Of Computational Fluid Mechanics
Photovoltaic-thermal system combined with wavy tubes, twisted tape inserts and a novel coolant fluid: energy and exergy analysis
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To create a highly efficient photovoltaic-thermal (PV-T) system and maximise the energy and exergy efficiency, this study aims to propose an innovative configuration of a PV-T system comprising wavy tubes with twisted-tape inserts. Following the validation of a numerical model, a parametric study has been conducted to assess the geometrical effects of twisted tape and wavy tubes, as well as the coolant fluid type and velocity, on the overall performance of a PV-T system, located in Shiraz, Iran. It is found that employing twisted tape improves the energy and exergy efficiency by approx. 6.3%. The best configuration yields 12.4% and 16.8% increase in energy and exergy efficiency compared to conventional PV systems. This is achieved at 15% vo

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Publication Date
Sun May 10 2015
Journal Name
Al-academy
The system and Disorder of shape and content in Interior Design Educational halls in the Ministry of Labor and Social Affairs (Analytical study): رجاء سعدي لفتة
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Dealing with this study to find a link principle in the construction of the system and disorder to the promise of the principles and concepts of intellectual and philosophical form and content in the act of interior design of the halls education in the Ministry of Labor and Social Affairs , which leads to a reaction design objective and functionally and to increase the strength of the effect on users of the coaches and trainers . As it informs the side cognitive and developmental study of the design of the interior spaces . So it was the goal of research in the detection of the nature of the system and disorder with Focus indicators and the type of regulations and privacy and what constitutes the framework of knowledge in order to explai

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Publication Date
Wed Mar 15 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Changes in the Weights of the Testes and Epididymes as Well as Sperm Characteristic of Male Albino Mice Treated with Silver Nanoparticles
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The present study was directed to determine the effect of silver nanoparticles (Ag NPs) on the weights of the testes and epididymides and the characteristics of sperm in male albino mice. Animals were orally dosed with 200 mg/kg of Ag NPs for 5,10,15 days and then during the day following the end of dosage period all animals were sacrificed, then the testes and epididymes (head and tail) were isolated and after their weights measured. Then we studied the percentage of vitality and sperm abnormalities and calculate the concentration of sperm in the testes and epididymides. The results of this study after comparing it with the control showed a statistical decrease (P<0.05) in the weights of testes and tunica albuginea for the three peri

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis and characterization of novel metal complexes of (pentulose-?-lactone-2,3-enedibenzoate barbituric acid) with some metal ions
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New (pentulose-?-lactone-2,3-enedibenzoate barbituric acid) (L) have been synthesized by reaction of (5-C-dimethyl malonyl-pentulose-?-lactone-2,3-enedibenzoate) with urea in alkaline media (sodium methoxide). (Ca+2, Co+2, Ni+2, Cu+2, Zn+2, Cd+2 and Hg+2) complexes of (pentulose-?-lactone-2,3-enedibenzoate barbituric acid) (L) have been prepared and characterized by (1H and 13CNMR), FTIR, (U.V-Vis) spectroscopy, Atomic absorption spectrophotometer (A.A.S), Molar conductivity measurements and Magnetic moment measurements, and the following general formula has been given for the prepared complexes [MLCl2(H2O)].XH2O, where M = (Ca+2, Co+2, Ni+2, Cu+2, Zn+2, Cd+2, Hg+2), X = five molecules with (Cd+2) complex, L = (pentulose-?-lactone-2,3

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Publication Date
Mon Jun 15 2020
Journal Name
Journal Of Baghdad College Of Dentistry
Association between anti-CMV IgG and salivary levels of IL‐6 and TNF-α in chronic periodontitis
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Background: Periodontitis is an infection attributable to multiple infectious; it causes an interrelated cellular and humoral host immune responses. Recent reports have indicated that human cytomegalovirus (HCMV) may contribute to pathogenesis of periodontitis. The HCMV can stimulate the release of cytokines from inflammatory and non-inflammatory cells and weaken the periodontal immune defense. This study aimed to reveal the presence of anti-CMV IgG, and determine the levels of IL‐6 and TNF-α and to correlate the presence of cytomegalovirus (CMV) with cytokines levels. Materials and Methods: Forty patients with chronic periodontitis and 40 healthy control subjects (their age and sex were matched with the patients) were involved

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