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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 Feb 15 2025
Journal Name
Iraqi Journal Of Science
Study of Longitudinal Electron Scattering Form Factors with the Radial Wave functions of Transformed Harmonic-Oscillator for some Light Nuclei
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The wave functions of converted harmonic-oscillator in local scaling transformations are employed to evaluate charge distributions and elastic charge electron scattering form structures for 6,7Li, 9Be, 14,15N and 16O nuclei. The nuclear shell-model was fulfilled using Warburton-Brown  psd-shell (WBP) interaction with  truncation in  model space. Very good agreements with the experimental data were obtained for the aforementioned quantities. 

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Publication Date
Sat Feb 09 2019
Journal Name
Journal Of The College Of Education For Women
Diversity of Morphological and Syntactic Aspects in the Holy Quran with Reference to the Verse "Have we not made the earth a receptacle"
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Diversity of the aspects of analyzing a specific linguistic issue is considered to be a
familiar phenomenon in learning Arabic in which – at different levels- various linguistic
aspects and phases – sometimes – are involved in a linguistic issue . In this paper , the
problematic issues during linguistic analysis are taken into an account. The Holy Quran
interpretation books include many Quranic expressions which have a lot of meaning described
by different interpreters , from them this paper has selected only one expression ( = كفاتا
receptacle ) from the verse "Have we not made the earth a receptacle " ( Al- Mursalat verse 25
) , this paper believes that this expression is sufficient display the interpret

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Publication Date
Sun Jun 27 2021
Journal Name
Iraqi National Journal Of Nursing Specialties
Level of Depression and Anxiety among School Age Children with Acute Lymphoblastic Leukemia under Chemotherapy Treatment at Pediatric Teaching Hospitals in Baghdad City
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Objective(s): To assess the level of depression and anxiety among school age children with acute lymphoblastic leukemia under chemotherapy treatment and to find out the relationship between the level of depression and anxiety among the affected children and their demographic characteristics.
Methodology: A cross-sectional study was conducted on school age children both gender having acute lymphoblastic leukemia under chemotherapy treated and their age between 6 years to 12 years. The study started from the period of September, 19th 2020 to March,1st 2021. Non-probability (Purposive) sample of (114) children with acute lymphoblastic leukemia under chemotherapy was selected in attending hospital wards, outpatient and counseling clinics

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Publication Date
Tue Jun 11 2019
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Evaluating Health-Related Quality of Life (HRQoL) in Iraqi Adult and Pediatric Patients with Beta-Thalassemia Major Using Two Different Iron Chelation Therapies
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Publication Date
Sun Jan 01 2017
Journal Name
Analytical Methods
Determination of pharmaceuticals in freshwater sediments using ultrasonic-assisted extraction with SPE clean-up and HPLC-DAD or LC-ESI-MS/MS detection
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A robust and sensitive analytical method is presented for the extraction and determination of six pharmaceuticals in freshwater sediments.

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Publication Date
Fri Oct 26 2018
Journal Name
Al–bahith Al–a'alami
University youth attitudes towards mobile phone Companies advertisements in Social networking sites): :(Facebook as sample
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The advertising has emerged as an effective force and an effective instrument upon with all organizations and companies depend on achieving their goals. In additional to the need to use promote sales, The nature and objective of advertising go beyond the scope of specific personal communication to a broader and more effective range for consumers from multiple groups and combination play need to use as well as the need to use means of communication than com convey the message more professional, The coincides with the rapid and remarkable development of all different media technologies and as much as possible social networking sites including mobile phone companies. The advertising has emerged as an effective force and an effective instrum

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Publication Date
Wed Jan 01 2020
Journal Name
2nd International Conference On Materials Engineering & Science (iconmeas 2019)
A kinetic model for prodigiosin production by Serratia marcescens as a bio-colorant in bioreactor
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Publication Date
Sun Mar 06 2022
Journal Name
Al–bahith Al–a'alami
Semiotic criteria for analyzing religious symbols in press reports Qantara news site as a model
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The report includes a group of symbols that are employed within a framework that gives a language of greater impact. This research discusses the problem of the semiotic employment of religious symbols in press reports published in the electronic press across two levels: Reading to perceive the visual message in its abstract form, and the second for re-understanding and interpretation, as this level gives semantics to reveal the implicit level of media messages through a set of semiotic criteria on which it was based to cut texts to reach the process of understanding and interpretation.

The report includes a group of symbols that are employed within a framework that gives a language of greater impact. This research discusses the p

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Publication Date
Mon May 01 2023
Journal Name
Kurdish Studies
Establishing Proof Against Those Who Claimed to Contradict Al-Noman in Matters Such as Sales
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Jurisprudential disagreements are a significant source of a vast jurisprudential wealth. Among the manifestations of these disagreements are scholarly critiques raised by some scholars against others, claiming their divergence from the legal evidence or established principles for deducing legal rulings. One such critique is presented by the narrator scholar Abu Bakr Ibn Abi Shaybah, may Allah have mercy on him, directed towards Abu Hanifah al-Nu‘man, may Allah have mercy on him. In his compilation, Ibn Abi Shaybah cited numerous hadiths and traditions that he considered conflicting with the judgments as perceived by Imam Abu Hanifah, may Allah have mercy on him. These issues cover various branches of jurisprudence, including worship, sale

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Publication Date
Wed Sep 15 2021
Journal Name
Al-academy
Processes directing the scenography space in the Iraqi theatrical show Shakespeare texts as a model
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