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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 Mar 15 2021
Journal Name
Energies
Intensifying the Charging Response of a Phase-Change Material with Twisted Fin Arrays in a Shell-And-Tube Storage System
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A twisted-fin array as an innovative structure for intensifying the charging response of a phase-change material (PCM) within a shell-and-tube storage system is introduced in this work. A three-dimensional model describing the thermal management with charging phase change process in PCM was developed and numerically analyzed by the enthalpy-porosity method using commercial CFD software. Efficacy of the proposed structure of fins for performing better heat communication between the active heating surface and the adjacent layers of PCM was verified via comparing with conventional longitudinal fins within the same design limitations of fin material and volume usage. Optimization of the fin geometric parameters including the pitch, numb

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Publication Date
Tue Oct 10 2017
Journal Name
مجلة كلية التربية الاساسية/الجامعة المستنصرية
Detection of some major elements and protein in Fusarium wilt disease infected tomato(Lycopersicon esculentum) treated with Arbuscular mycorrhizal fungi
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Abstract The present study was Conducted to evaluate the effect of amixture of three species of arbuscular mycorrhizal fungi ( Glomus etunicatum , G. leptotichum and Rhizophagus intraradices ) in Influence on the percentage of the components of NPK and protein of tomato leaves and roots infected with Fusarium oxysporum f.sp. Lycopersici wich cause Fusarial wilt disease , planted for 8 weeks in the presence of the organic matter ( peatmose) , using pot cultures in aplastic green house , Results indicated significant increase in the percentage of the elements of NK and protein of tomato leaves and roots In the control treatment (C), While the percentage of the element P was after infection with the pathogen 4 weaks after mycorrhiza

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Publication Date
Wed Apr 19 2023
Journal Name
Lasers In Medical Science
Immunohistochemistry technique for effect of gold nanoparticles, laser, and photodynamic therapy on FoxP1 level in infected mice with mammary adenocarcinoma
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Publication Date
Sat Dec 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
The relation of maxillary root apices and the maxillary sinus floor among patients with different skeletal patterns in Iraqi samples
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Background: Understanding the morphological characteristics between the floor of the maxillary sinus and the tips of the maxillary posterior roots is crucial in orthodontics involving diagnosis and treatment planning. The aim of this study was to evaluate the distances from the maxillary posterior root apices to the inferior wall of the maxillary sinus, thickness and density of maxillary sinus floor using cone-beam computed tomography images and the relationships between roots and maxillary sinus according to gonial angle and skeletal pattern. Materials and methods: Three-dimensional images of each root were checked, and the distances were measured along the true vertical axis from the apex of the root to the sinus floor, and the thickne

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Publication Date
Sat Mar 01 2014
Journal Name
Food Chemistry
Micro-solid phase extraction with liquid chromatography–tandem mass spectrometry for the determination of aflatoxins in coffee and malt beverage
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A single step extraction-cleanup procedure using porous membrane-protected micro-solid phase extraction (μ-SPE) in conjunction with liquid chromatography–tandem mass spectrometry for the extraction and determination of aflatoxins (AFs) B1, B2, G1 and G2 from food was successfully developed. After the extraction, AFs were desorbed from the μ-SPE device by ultrasonication using acetonitrile. The optimum extraction conditions were: sorbent material, C8; sorbent mass, 20 mg; extraction time, 90 min; stirring speed, 1000 rpm; sample volume, 10 mL; desorption solvent, acetonitrile; solvent volume, 350 μL and ultrasonication period, 25 min without salt addition. Under the optimum conditions, enrichment factor of 11, 9, 9 and 10 for AFG2, AFG1

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Publication Date
Sun Sep 15 2024
Journal Name
Iraqi Journal Of Pharmaceutical Sciences( P-issn 1683 - 3597 E-issn 2521 - 3512)
Olanzapine-induced Metabolic Syndrome and its Association with -759C>T Polymorphism of the HTR2C Gene in Iraqi Schizophrenic Patients
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The hazardous metabolic effects of treating schizophrenia patients with olanzapine comprise serotonin 2C receptor (5-HT2C) antagonists. Metabolic side effects of antipsychotic drugs, including lipid abnormalities, disturbed glucose metabolism, and weight gain, can have a major impact on treating psychiatric patients. The intent of this study was to investigate whether there is an associated link between the genetic polymorphism at -759C>T in the promoter region of the 5-hydroxytryptamine 2C receptor (HTR2C) gene and the metabolic syndrome driven by olanzapine in schizophrenia patients. A cross-sectional study that involved fifty hospitalized patients with schizophrenia. The patients were split into two groups (metabolic and non-metab

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Publication Date
Thu Aug 10 2017
Journal Name
Journal Of The College Of Basic Education
Detection of some major elements and protein in Fusarium wilt disease infected tomato(Lycopersicon esculentum) treated with Arbuscular mycorrhizal fung
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The present study was Conducted to evaluate the effect of amixture of three species of arbuscular mycorrhizal fungi ( Glomus etunicatum , G. leptotichum and Rhizophagus intraradices ) in Influence on the percentage of the components of NPK and protein of tomato leaves and roots infected with Fusarium oxysporum f.sp. Lycopersici wich cause Fusarial wilt disease , planted for 8 weeks in the presence of the organic matter ( peatmose) , using pot cultures in aplastic green house , Results indicated significant increase in the percentage of the elements of NK and protein of tomato leaves and roots In the control treatment (C), While the percentage of the element P was after infection with the pathogen 4 weaks after mycorrhizal colonization in al

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Publication Date
Fri Nov 01 2019
Journal Name
Biochemical And Cellular Archives
ASSOCIATION OF SERUM INSULIN-LIKE GROWTH FACTOR-1 WITH OBESITY IN TYPE 2 DIABETIC IRAQI PATIENTS AND ACUTE RENAL FAILURE
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ABSTRACT : Diabetes mellitus stands for a set of metabolic diseases that if they are not managed, they can initiate threatening life problems. This study hypothesizes that insulin-like growth factor-1 level can be used as a biomarker for early diagnosing renal problems in patients with type 2 diabetic disease. This study included 30 recently identified type 2 diabetic patients with acute renal malfunction who had an entrance in National Diabetic Center,AL-Mustansiriyah University.They have beenin the Center from October 2018 up to end of April 2019. Their age range has been (40-62) years. Comprehensive clinical investigationhas beencompleted for each patient to discount other diabetic complications like cardiac, neurologic and eye complicat

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Publication Date
Wed Aug 11 2021
Journal Name
Neuroquantology
Measuring the Pollution Level with Uranium and Radon in the Soil of Some Areas Inside Baghdad University Campus-AL-Jadiriyah
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In present study, the technique was used, including nuclear track detector type (CR-39), for appreciative concentrations uranium and radon in soil samples from Baghdad University Campus-AL-Jadiriyah utilizing a prolonged -term with a solid-state nuclear path sensor, a technique for charged particles has been developed., the radon concentrations, effective dose rate and uranium concentrations have measured in soil samples. Eight various venues from soil Baghdad University Campus have appointed. The results indicated variant values about uranium and radon concentrations, the average value for radon gas, effective dose rate and uranium concentrations was found to be 281.59 Bq/cm3, 7.09 mSv/y and 0.01 Bq/mm-2 respectively. All results a

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Publication Date
Mon Apr 04 2022
Journal Name
Journal Of Educational And Psychological Researches
The Effectiveness of a Proposed Study Unit Based on the Funds of Knowledge Theory in Developing the Attitudes Towards Cultural Identity and the Proposed Study Unit among Students of Basic Education in the Sultanate of Oman
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The present study aims to explore the effectiveness of a proposed study unit based on the funds of knowledge theory in developing the attitudes towards cultural identity and the proposed study unit. In order to achieve the goal of the study, the two researchers followed the quasi-experimental approach, where the study sample consisted of (28) female students of the fifth-grade at Al-Jeelah Basic Education School, Al-Dakhiliyah Governorate in the Sultanate of Oman. The data were collected by two scales: the first is a scale of attitudes towards cultural identity consisting of (26) items. The second was a scale of attitudes towards the proposed study unit, which consisted of (24) items. The results of the study revealed that the effect of

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