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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 Apr 18 2023
Journal Name
Corporate Reputation Review
The Absorptive Capacity of Knowledge as an Approach for Building Strategic Reliability in the Sponge Organizations/Small Organizations in Kirkuk Governorate as a Model
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Publication Date
Tue Aug 16 2016
Journal Name
International Journal Of Computer Applications
Experimental Study of CLARK-Y Smoothed Inverted Wing with Ground Effect
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Publication Date
Tue Jan 01 2019
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees19gr
An analytical study of soil temperature with respect to its salinity
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Publication Date
Wed Dec 11 2019
Journal Name
Aip Conference Proceedings
An analytical study of soil temperature with respect to its salinity
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In this study, the relationship between the bare soil temperature with respect to its salinity is presented, the bare soil feature is considered only by eliminating all other land features by classifying the site location by using the support vector machine algorithm, in the same time the salinity index that calculated from the spectral response from the satellite bands is calibrated using empirical salinity value calculated from field soil samples. A 2D probability density function is used to analyze the relationship between the temperature rising from the minimum temperature (from the sunrise time) due to the solar radiation duration tell the time of the satellite capturing the scene image and the calibrated salinity index is presented. T

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Publication Date
Tue Jun 01 2021
Journal Name
Journal Of Engineering
Numerical Study for HAWT Wake shape with different Angles of Attack
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Increasing world demand for renewable energy resources as wind energy was one of the goals behind research optimization of energy production from wind farms. Wake is one of the important phenomena in this field. This paper focuses on understanding the effect of angle of attack (α) on wake characteristics behind single horizontal axis wind turbines (HAWT). This was done by design three rotors different from each other in value of α used in the rotor design process. Values of α were (4.8˚,9.5˚,19˚). The numerical simulations were conducted using Ansys Workbench 19- Fluent code; the used turbulence model was (k-ω SST). The results showed that best value for extracted wind energy was at α=19˚, spread distance of wak

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Publication Date
Thu Nov 01 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Life – Style of patients with peptic ulcer A case control study
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Abstract A descriptive (retrospective) (a case-control) study was carried out at Al-Karama Teaching Hospital, Baghdad Teaching Hospital and Surgical Specialties Hospital, and Gastro-Intestinal Tract and Liver (GIT) Hospital for the period of December 1st, 2001 To March 15th 2002. To identify aspects of life-style that may contribute to the occurrence of peptic ulcer (P.U)as risk factors. And to find out the relationship between the demographic characteristic of the group. Non-probability (Purposive) sample of (100) cases who were admitted to the endoscopy department who were later on diagnosed as having

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Publication Date
Wed Dec 01 2010
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
IDENTIFICATION OF PATHOGENIC FUNGI ASSOCIATED WITH WATER HYACINTH IN SELECTED REGIONS IN THE MIDDLE AND SOUTH OF IRAQ
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To identify the fungi associated with water hyacinth (Eichhornia crassipes [Mart.] Solms), an aquatic weed, which presents in Tigris river from Baghdad south ward. Five regions from middle and south of Iraq (Al-Noumanya, Saeid Bin-Jubier, Al-Azizia, Al-Reyfay and Al-Hay) were selected for this study. Twelve fungal species were isolated. Alternaria alternata, Acremonium sp and Cladsporium herbarum, were the most frequently species (91.66 % ,50 % and 25 %) respectively. The fungi Alternaria alternata, Acremonium sp. and Phoma eupyrena were more aggressive to water hyacinth as (91.66%,83,33%, and 75%) in pathogenicity test.

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Publication Date
Wed Jan 28 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Effectiveness of prophylactic agents in prevention of oral mucositis in patients with head and neck cancer receiving radiotherapy
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Background: Oral mucositis is regarded as one of the major complications of radiation therapy especially in patients with head and neck cancer. The aim of this study was to evaluate the efficacy of glutamine in preventing or minimizing the development of mucositis of the oral cavity. Subjects and methods: Forty-six participants were randomly selected amongst those who were planned to receive radiation therapy for head and neck region cancers. They were randomly divided into two groups of 23 subjects, one group received glutamine and the second group received a placebo. Results: Glutamine had a statistically significant effect in reducing the occurrence and/or severity of oral mucositis in the treated patients compared to patients in the con

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Publication Date
Fri Jan 01 2021
Journal Name
University Of Southern Queensland
An Investigation of Leadership Style and the Strategic Planning Process of Public and Private Colleges in Iraq: An Empirical Study
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Globalisation and rapid environmental change have created many challenges for public and private organisations across Iraq as a developing country, particularly in the higher education sector. This includes, for example, decreases in government funding; increased demand for higher education; a need for economic transformation, and related competitiveness of organizations. Such challenges require exceptional leaders and strategic planning in order to take action to improve. In Iraq, the higher education sector is still one of the main foundations in progressing the knowledge economy. Studies into leadership style, strategic planning processes, and the importance of leadership and organisational culture to an organisation’s success have bee

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Publication Date
Wed Dec 30 2015
Journal Name
College Of Islamic Sciences
The phenomenon of building the act of the actor and the effect in the Quranic readings                          (Structural and semantic study)
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After this systematic presentation of the phenomenon of rotation of formulas, ie the construction of the verb and the verb, and the narrated narratives therein differed among the readers, it became clear to us how the difference was clear between reading and the other, and how readers have varied in their readings of the verb, As we have noted through our modest research that the phenomenon of building the verb for the actor and the effect have included the act of both past and present tense, and not limited to a specific time, and this difference in reading was not limited to a particular environment, but beyond To more than one environment This is evidenced by the readings of various readers from the environment of Kufa, Basra, Mecca,

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