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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
Thu Apr 01 2021
Journal Name
International Journal Of Drug Delivery Technology
Phytochemical investigation of some chemical compounds present in vicia villosa l. Widely grown in Iraq
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Publication Date
Sat Jun 19 2021
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
The Investigation of Some Phytochemical Compounds Found in Anchusa strigosa L. Grown Naturally in Iraq
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Anchusa strigosa L.: Hardy annual biennial or perennial herb, with hairs especially on the leaves., flowers generally regular. Commonly named (Lisan Althour) in Iraq, from Boraginaceae family. The plant contains phenolic acids, flavonoids, alkaloids, sterols, and terpenoids. The Whole plant part defatted with n-hexane for 24 hours. The defatted plant material extracted using absolute methanol by Soxhlet apparatus for 24 hours, the extract fractionated by solvents of different polarity: petroleum ether- chloroform - ethylacetate- and n-butanol respectively. The n-butanol fraction hydrolyzed with 10% HCl for 5 hours by reflex to break down the glycosidic linkage. Rosmarinic acid, caffeic acid, genistein, and silybin were isolated

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Publication Date
Thu Jul 07 2011
Journal Name
Arabian Journal Of Geosciences
Mineralogy, geochemistry, and reserve estimation of the Euphrates limestone for Portland cement industry at Al-Najaf area, South Iraq
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Publication Date
Sat Jul 05 2025
Journal Name
Journal Of Machine And Computing
Cyber Neutrosophic Model for Secure and Uncertainty Aware Evaluation in Indoor Design Projects
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To perform a secure evaluation of Indoor Design data, the research introduces a Cyber-Neutrosophic Model, which utilizes AES-256 encryption, Role-Based Access Control, and real-time anomaly detection. It measures the percentage of unpredictability, insecurity, and variance present within model features. Also, it provides reliable data security. Similar features have been identified between the final results of the study, corresponding to the Cyber-Neutrosophic Model analysis, and the cybersecurity layer helped mitigate attacks. It is worth noting that Anomaly Detection successfully achieved response times of less than 2.5 seconds, demonstrating that the model can maintain its integrity while providing privacy. Using neutrosophic sim

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Publication Date
Mon Mar 25 2019
Journal Name
Al-academy
Controversy between Mask and Text in the Literary Books Covers Design: عبدالحسين عبدالواحد
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The reciprocal relationship between the text and the mask in the printed product is one of the most important relationships that frame the level of communication between the appearance and the interior, although it is not cared for by some designers and publishing institutions. Therefore, the problem of research is determined by the following question (What is the dialectical relationship between the text and the mask in the literary books covers design?). The research aims to shed light on this problematic relationship at the level of reception and aesthetics at the same moment. The theoretical framework included two sections: the first (mask and text ... the concept and the mutual relationship), while the second section (trends in the

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Publication Date
Mon May 27 2019
Journal Name
Al-academy
The Arabic Calligraphy Effectiveness and Implications in Industrial Products Design: صلاح نوري محمود
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Arabic calligraphy has a special status as one of the most important oriental arts, which has been enhanced by the Islamic value. The Arabic fonts have been diverse in their classification into soft lines such as Diwani, thuluth and patch lines and others, and geometrical lines such as Kufic lines and their various types. The contemporary artist was also able to adapt the Arabic calligraphy of all kinds in the construction of the painting or line formations, especially after the development of the artistic digital techniques and computer software. Here comes the role of the industrial designer as being more in touch with the practical, technical and productive life, which requires great care in adapting the line formations of the Arabic

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Publication Date
Sun Dec 15 2019
Journal Name
Al-academy
Organism and its Aesthetic Connections in the Interior Design: حسنين صباح داوّد سلمان
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Organism is considered one of the intellectual products that search for compatibility and harmony with the natural environment. Man has adopted on since the ancient times in choosing his residence through imitating nature such as animal burrows, hives, bird nests and others of the natural manifestations being spontaneous inspirations. With the development of the age, these concepts turned into an analysis that examines the philosophy that deals with the shapes and functions of various elements in the nature as a source of inspiration, and discusses the call for contemplation and achieving benefits physically and spiritually in line with the nature of the organic thought that seeks to keep up with modern technologies that are characterize

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Publication Date
Wed Sep 15 2021
Journal Name
Al-academy
Poster design and its role in drug control: باسم محمد صالح مهدي الخالدي
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Our dear country faces many and varied challenges aimed at its history, civilization, its people, the scourge of drugs and psychotropic substances and their misuse. Therefore, we have a historical, ethical and professional responsibility to coordinate efforts and cooperation between all concerned to protect the Iraqi society from the threat of this scourge. Creative sources have varied in the variety of expressive means in politics, literature and the arts, in their style and technical treatment of various topics with innovative manifestations and intuitive interactive with visions as well as influences Psychological expressive descriptions of visual scene, it is one of the media and propaganda that contribute to the raising and developm

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Publication Date
Sat Jun 01 2024
Journal Name
Results In Materials
Fabrication and characterization of mesoporous calcium silicate and silver-incorporated mesoporous calcium silicate nanoparticles with low cytotoxicity and antibacterial properties as a dental biomaterial
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Publication Date
Thu Apr 18 2019
Journal Name
Al-kindy College Medical Journal
Evaluation of Ultrasonography in the Diagnosis of Acute Appendicitis with Histopathology as Gold Standard
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Background: Acute appendicitis is the most common surgical abdominal emergency with a life time prevalence of 1 to 7 individuals. Because the clinical diagnosis of acute appendicitis remains a challenge to surgeons, so different aids were introduced like different scoring systems, computer aided programs, ultrasonography, computerized tomography, Magnetic resonance imaging, Gastrointestinal tract contrast studies and laparoscopy to improve the diagnostic accuracy.

Objective: To evaluate ultrasound in the diagnosis of acute appendicitis in those patients clinically diagnosed with histopathology as gold standard.

Methods: A cross sectional study carried in Al-kindy Teaching

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