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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
Sat Sep 11 2021
Journal Name
Biochemical And Cellular Archives
Genotyping of IL13 -1024 (CT) gene among Iraqi Thyoid Goiter patients
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This study dealt with IL-13 1024 (C/T) gene genotyping among patients with Thyroid goiter in Iraq. Forty blood samples from patients with Thyroid goiter were collected and compared with 30 healthy persons as controls. The genotyping results of IL-13 1024 (C/T) gene using ARMS-PCR revealed presence TT, CC and CT genotypes beside T and C alleles. The T allele and TT genotype frequency were higher in Thyroid goiter patients compared to the same genotype and allele in healthy persons (P = 0.060). These increasing results were related with increasing risk factor of Thyroid goiter (odds ratio [OR] 2.15; 95% confidence interval [CI] 0.99–71.4). No significant differences between genotypes for Thyroid goiter patients and controls were revealed by

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Publication Date
Tue Dec 30 2008
Journal Name
Al-kindy College Medical Journal
Rate of Schneiderian First Rank Symptoms among Newly Diagnosed Schizophrenic Patients
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Background: Schneiderian first rank symptoms are
considered highly valuable in the diagnosis of
schneideria.
They are more evident in the acute phase of the
disorder and fading gradually with time. Many studies
have shown that the rate of these symptoms are
variable in different countries and are colored by
cultural beliefs and values.
Objectives: To find out the rate of Schneiderian first
rank symptoms among newly diagnosed schizophrenic
patients, to assess which symptom(s) might
predominate in those patients, and to find out if there
is/are any correlation(s) between the occurrence of
these symptoms and the sex of the patients.
Methods: Out of twenty-four patients with no past
psychiatric hi

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Publication Date
Thu Nov 08 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Risk factor of urinary incontinence among menopausal women at Babylon city
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Purpose: To identify the risk factors of urinary incontinency for menopausal women.
Methodology: A descriptive analytic study was conducted to identify the risk factor for urinary incontinency
and selected non-probability sample (purposive sample) from (200) menopausal women (45-65) who have
urinary incontinence as visitors and caregiver women who attend at Hila surgical teaching hospital during the
period 1/11/2010-30/3/2011. Questionnaire format used for data collection was designed and constructed
after reviewing related literatures and previous studies and consists of the following variables: Demographic
and reproductive characteristics of menopausal women who suffers from urinary incontinence
Results: The study

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Publication Date
Mon Jul 31 2017
Journal Name
Journal Of Engineering
Assessment of Water Clarity within Dokan Lake Using Remote Sensing Techniques
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Publication Date
Wed Jun 15 2022
Journal Name
Malaysian Journal Of Science
INVESTIGATION OF FAST NEURON ATTENUATION COEFFICIENTS FOR SOME IRAQI BUILDING MATERIALS
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This research aims to improve the radiation shielding properties of polymer-based materials by mixing PVC with locally available building materials. Specifically, two key parameters of fast neutron attenuation (removal cross-section and half-value layer) were studied for composite materials comprising PVC reinforced with common building materials (cement, sand, gypsum and marble) in different proportions (10%, 30% and 50% by weight). To assess their effectiveness as protection against fast neutrons, the macroscopic neutron cross-section was calculated for each composite. Results show that neutron cross-section values are significantly affected by the reinforcement ratios, and that the composite material PVC + 50% gypsum is an effect

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Publication Date
Tue Dec 29 2020
Journal Name
Journal Of Mechanics Of Continua And Mathematical Sciences
NUMERICAL INVESTIGATION OF DEVELOPING LAMINAR FLUID FLOW THROUGH RECTANGULAR ANNULUS DUCT
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The laminar fluid flow of water through the annulus duct was investigated numerically by ANSYS fluent version 15.0 with height (2.5, 5, 7.5) cm and constant length (L=60cm). With constant heat flux applied to the outer duct. The heat flux at the range (500,1000,1500,2000) w/m2 and Reynolds number values were ≤ 2300. The problem was 2-D investigated. Results revealed that Nusselt number decrease and the wall temperature increase with the increase of heat flux. Also, the average Nusselt number increase as Re increases. And as the height of the annulus increase, the values of the temperature and the local and average Nusselt number increase.

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Publication Date
Fri Mar 01 2019
Journal Name
Far East Journal Of Mathematical Sciences (fjms)
SOME TYPES OF DELAY DIFFERENTIAL EQUATIONS SOLVED BY SUMUDU TRANSFORM METHOD
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Publication Date
Mon Apr 30 2018
Journal Name
Journal Of Materials Science: Materials In Electronics
H2S gas sensitivity of PAni nano fibers synthesized by hydrothermal method
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In this work, PAni nanofibers (NFs) are successfully synthesized via hydrothermal method. The structural, surface morphological, optical, electrical and H2S gas sensing properties have been investigated for PAni thin films deposited by spin coating technique. The XRD pattern reveals crystalline nature of PAni NFs with crystallite size of 9.2 nm. The SEM image of Polyaniline clearly indicates that the polymer possesses nanofiber like structure. The optical properties show that the optical energy gap follows allowed direct electronic transition calculated using Tauc’s equation. Intense hotoluminescence (PL) peaks at 309, 340 and 605 nm are observed. The electrical properties such as D.C. conductivity and Hall effect have been studied wher

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Publication Date
Wed Dec 13 2017
Journal Name
Al-khwarizmi Engineering Journal
Improving Shear Strength of Soft Clay by Using Torn Belts Chips
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Random throwing of industrial waste has a significant impact on the environment unless it takes into account the conditions of engineered destroying and/or re-used. Taking the advantage of re-using waste materials in engineering projects represents a well-planned project in order to resolve a lot of engineering problems for some difficult soils. The objective of this study was to evaluate the capability and effects of Rubber Shreds (RS) from scrap torn belts towards improving the shear strength of soft clay. A direct shear tests were conducted on soft clay-RS mixture. The following parameters were investigated to study the influence of RS content, water content, normal stress, and dilation ratio. From experimental test results it was fou

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Publication Date
Tue Jun 01 2010
Journal Name
Journal Of Economics And Administrative Sciences
Status Judgment : New Insight into the Promoting Process of Entrepreneurial Behavior
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The present study aims to explore determinants of entrepreneurial behavior from perspective of social theory. It is based on model notions of (Tyler & Blader, 2003) which have focused on studying role of positively personal and social identity in motivating employees to practicing desired behavior which serves the organization in which they work. Based on these notions and previous literature, study model were built. This model explains the relationship between status judgments (perceived internal respect and perceived external prestige)  and entrepreneurial behavior. It includes three main hypotheses. The first and second hypothesis are concerning the relationship between status judgmen

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