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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 Feb 04 2019
Journal Name
Journal Of The College Of Education For Women
Use digital classification to follow change detection of al Razzazah sebkha For the period(1976-2013)
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The Sebkha is considered the evaporative geomorphological features, where climate plays an active role. It forms part of the surface features in Mesopotamia plain of Iraqi, which is the most fertile lands, and because of complimentary natural and human factors turned most of the arable land to the territory of Sebkha lands. The use satellite image (Raw Data), Landsat 30M Mss for the year 1976 Landsat 7 ETM, and the Landsat 8 for year 2013 (LDCM) for the summer Landsat Data Continuity Mission and perform geometric correction, enhancements, and Subset image And a visual analysis Space visuals based on the analysis of spectral fingerprints earth's This study has shown that the best in the discrimination of Sebkha Remote sensing techniques a

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Publication Date
Wed Mar 18 2020
Journal Name
Baghdad Science Journal
Differentiation of Adipose-Derived Mesenchymal Stem Cells into Neuron-Like Cells induced by using β-mercaptoethanol
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Background: Adipose derived-mesenchymal stem cells have been used as an alternative to bone marrow cells in this study. Objective: We investigated the in vitro isolation, identification, and differentiation of stem cells into neuron cells, in order to produce neuron cells via cell culture, which would be useful in nerve injury treatment. Method: Mouse adipose mesenchymal stem cells were dissected from the abdominal subcutaneous region. Neural differentiation was induced using β-mercaptoethanol. This study included two different neural stage markers, i.e. nestin and neurofilament light-chain, to detect immature and mature neurons, respectively. Results: The immunocytochemistry results showed that the use of β-mercaptoethanol resulted in

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Publication Date
Wed Dec 29 2021
Journal Name
Journal Of The College Of Education For Women
A Speech Acts Analysis of English COVID-19 News Headlines: مثنى نجيب المرسومي, جمعة قادر حسين
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News headlines are key elements in spreading news. They are unique texts written in a special language which enables readers understand the overall nature and importance of the topic. However, this special language causes difficulty for readers in understanding the headline. To illuminate this difficulty, it is argued that a pragmatic analysis from a speech act theory perspective is a plausible tool for a headline analysis. The main objective of the study is to pragmatically analyze the most frequently employed types of speech acts in the news headlines covering COVID-19 in Aljazeera English website. To this end, Bach and Harnish's (1979) Taxonomy of Speech Acts has been adopted to analyze the data. Thirty headlines have been collected f

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Publication Date
Tue Dec 01 2020
Journal Name
Journal Of Economics And Administrative Sciences
The impact of strategic leadership skills on effective environmental management according to the (VUCA Prime) model
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Purpose: clarify the integrative relationship of strategic leadership skills and effective management and the role of those skills combined or individually in achieving effective management.

Research design: The researchers used the quantitative method by surveying a class sample from the heads of the executive departments in a group of Iraqi private banks, consisting of (106) individuals according to the (VUCA Prime) methodology for effective management and the ten skills model for Johansen. The questionnaire was analyzed using a model of the structural equation.

Findings: The most prominent results of the research were the presence of a weak ro

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Publication Date
Sun Aug 01 2021
Journal Name
Journal Of Engineering Science And Technology
Green synthesis of iron nanoparticle using tea leave extract for removal ciprofloxacin (CIP) from aqueous medium
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The approach of green synthesis of bio-sorbent has become simple alternatives to chemical synths as they use for example plant extracts, plus green synthesis outperforms chemical methods because it is environmentally friendly besides has wide applications in environmental remediation. This paper investigates the removal of ciprofloxacin (CIP) using green tea nano zero-valent iron (GT-NZVI) in an aqueous solution. The synthesized GT-NZVI was categorized using SEM, AFM, BET, FTIR, and Zeta potentials techniques. The spherical nanoparticles were found to be nano zero-valent, with an average size of 85 nm and a surface area of 2.19m2/g. The results showed that the removal efficiency of ciprofloxacin depends on the initial pH (2.5-10),

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Publication Date
Wed May 01 2024
Journal Name
Journal Of Physics: Conference Series
Studying the effect of changing optical fibers parameters on their modes properties at 1000 nm wavelength
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Abstract<p>Optical fiber technology is without a doubt one of the most significant phases of the communications revolution and is crucial to our daily lives. Using the free version (2022) of RP Fiber Calculator, the modal properties for optical fibers with core radii (1.5−7.5) μm, core index (1.44−1.48) and cladding index (1.43−1.47) have been determined at a wavelength of 1000 nm. When the fiber core’s radius is larger than its operating wavelength, multimode fibers can be created. The result is a single-mode fiber in all other cases. All of the calculated properties, it has been shown, increase with increasing core radius. The modes’ intensity profiles were displayed.</p>
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Publication Date
Sat Sep 01 2018
Journal Name
Journal Of Pharmaceutical Sciences And Research
Farnesoid X receptor is an exciting new perspective target for treatment of diverse pathological disorders: Review
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Publication Date
Sun Sep 22 2019
Journal Name
Baghdad Science Journal
Detection of CTX-M-type ESBLs from Escherichia coli Clinical Isolates from a Tertiary Hospital, Malaysia
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The present study aims to detect CTX-M-type ESBL from Escherichia coli clinical isolates and to analyze their antibotic susceptibility patterns. One hundred of E. coli isolates were collected from different clinical samples from a tertiary hospital. ESBL positivity was determined by the disk diffusion method. PCR used for amplification of CTX-M-type ESBL produced by E. coli. Out of 100 E. coli isolates, twenty-four isolates (24%) were ESBL-producers. E. coli isolated from pus was the most frequent clinical specimen that produced ESBL (41.66%) followed by urine (34.21%), respiratory (22.23%), and blood (19.05%).  After PCR amplification of these 24 isolates, 10 (41.66%) isolates were found to possess CTX-M genes. The CTX-M type ESBL

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Publication Date
Mon Jan 01 2024
Journal Name
Aip Conference Proceedings
Testing the cytotoxic potential of biosynthesized nanoparticles using Conocarpus erectus Leaves against human breast cancer cells
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Publication Date
Sun Mar 02 2008
Journal Name
Baghdad Science Journal
Pre-column dervatization of amino acids from nigella sativa L seed hydrolysates by reversed phase HPLC
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A rapid and sensitive method for analysis of amino acid hydrolysates of nigella sativa L seed has been developed using O-phthaldialehyde(OPA ) as a pre-column derivatizing agent. OPA reagents in the presence of mercaptoethanol react rapidly with primary amino acids ( less than 60 sec.) to form isindole derivatives which easily separated with good selectivity on ODS column. Resolution of amino acid derivatives is carried out with a methanol gradient in 0.01 maqueous sodium acetate. pH 7.1 . The quantitation of amino acid derivatives is reproducible within an average relative deviation of + 1.4% the linearity for most amino acids were more than 0.9993 with detection limit of 0.2 ppm. 15 amino acid were detected in the analysis of

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