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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 Jan 23 2025
Journal Name
Научный форум
PHRASEOLOGISMS RELATED TO THE USE OF COLORS IN SPEECH AS A MEANS OF ENRICHING MODERN RUSSIAN LANGUAGE
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The paper examines key aspects of the use of phraseologi-cal units related to colors in Russian culture and speech. It explores their role in shaping cultural identity, reflecting national characteristics and men-tality. The study analyzes the frequency and contexts of the use of color-related phraseological units in contemporary speech, as well as the influ-ence of media and literature on their popularization. The author highlights the significance of phraseological units in preserving cultural heritage and fostering a deeper understanding of language and culture.

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Publication Date
Tue Mar 22 2022
Journal Name
Journal Of The College Of Basic Education
Directing treatment of the concept of cruelty in the Iraqi theater show (Autumn play as a specimen)
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    رافقت القسوة الانسان منذ القدم  وكثيرا ما تم الخلط بينها وبين العنف لشدة التقارب بينهما , وهنا يحاول البحث  ان يفصل بين كلا المفهومين ويتفرد بمفهوم القسوة, الذي سلط عليه الضوء في المسرح لأول مرة على يد الفرنسي(انطوان ارتو)  في محاولة للكشف عن المعالجة الاخراجية التي قدمها المخرج العراقي(صميم حسب الله) لمفهوم القسوة في مسرحيته الموسومة (خريف) ويتضمن البحث نبذه  (مفهوم القسوة في الفكر الانساني) وكذلك (الق

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Publication Date
Sat Jul 18 2020
Journal Name
College Of Islamic Sciences
Methodology of Bible Criticism of Muslim Scholars in South Africa Ali Safraz Khan Gumal as a sample
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This paper and research paper analyzes the critical methodology of "Ali Khan Joommal “ about the Bible , directed in most of the textual criticism of the Torah, and its highest criticism is directed to both the Old and New Testaments.

Joommal  was distinguished by the mental methods and examples accompanying his era, while maintaining the general context in which Muslim scholars had previously followed, and he was distinguished from them by his many citations to the Western literature of Jews or Christians, in short it is a critical phenomenon worthy of study and evaluation.

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Publication Date
Sun Jul 01 2001
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
New record of ground pearls, Porphyrophora tritici (Bod.) (Homoptera, Margarodidae) as a pest of wheat in Iraq
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The ground pearls, Porphyrophora tritici (Bod.) is a new insect pest on wheat recorded for
the first time from Mousl Province, North of Iraq.

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Publication Date
Thu Nov 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
The role of compensation system in improving the quality of educational services (Halabja University as a model)
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          This study deals with the role of compensation system in improving the quality of educational services (University of Halabja as a Model) also our problem was the following question ; What is the role of compensation system in its different dimensions in improving the quality of educational services? And what is the relationship and impact of using the dimensions of the compensation system to improve the quality of educational services? The hypothesis of the research included the correlation and the impacts between the compensation system and its combined variables in the quality of educational services. This was proved through a field study and the distribution of questionn

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Publication Date
Thu Oct 01 2020
Journal Name
Biochemical And Cellular Archives
ISOLATION OF SOME PATHOGENIC BACTERIA FROM STUDENTS’ MAKEUP AS A PART OF BIOSAFETY IN THE MEDICAL LABORATORIES
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The bacterial contamination of lipsticks and face cream may become a great important matter in the medical laboratories. The present study was designed to determine the types of bacterial contamination in the face cream and lipsticks of undergraduate students. Also, the study aimed to determine the sensitivity of the isolated bacteria against many antibacterial agents. The study included 190 swabs samples from 190 face cream and lipsticks samples of the females’ students from five departments in the Medical Technology Institute, Almansour, Middle Technical University were collected in February 2018. The swab samples were collected with sterile condition and cultured on enriched Blood agar and MacConkey agar. Serial dilutions were made up

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Publication Date
Mon Mar 27 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Preparation, Characterization and Prophylactic Study of New Microsphere Containing Doxycycline against Diseases of Shrimp
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Therapeutically and prophylactically using Microspheres containing doxycycline isolated from shell of shrimp. Low molecule weight poly lactic acid was prepared. In this study, Poly lactic acid (PLA)/ poly vinyl alcohol (PVA)/poly ethyleneglycol(PEG) loading doxycycline blend solutions was prepared. Also Poly lactic acid (PLA)-Tannin blend via solvent evaporation method was prepared. Microspheres of chitosan/gelatin microsphere loading doxycycline was prepared by emulsion crosslinking technique. Both microsphere and blends were characterized by Fourier transform infrared (FTIR) spectrophotometer. The FTIR spectra were shown distinguish bands. The in vitro release of doxcycline from its matrix at pH 7 was studied. The prophylactic

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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Study of some electronic and spectroscopic properties of ZnO nanostructers by density functional theory
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Publication Date
Sat Jan 01 2022
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees21gr
Study and preparation of optoelectronic properties of AgAl1-xInxSe2/Si heterojunction solar cell applications
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Publication Date
Tue Feb 12 2019
Journal Name
Iraqi Journal Of Physics
A study of the structural and electrical properties of Ni1-x Cox Fe2O4 ferrites
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Ferrite with general formula Ni1-x Cox Fe2O4(where x=0.0.1,0.3,0.5,0.7, and 0.9), were prepared by standard ceramic technique. The main cubic spinel structure phase for all samples was confirmed by x-ray diffraction patterns. The lattice parameter results were (8.256-8.299 °A). Generally, x -ray density increased with the addition of Cobalt and showed value between (5.452-5.538gm/cm3). Atomic Force Microscopy (AFM) showed that the average grain size and surface roughness was decreasing with the increasing cobalt concentration. Scanning Electron Microscopy images show that grains had an irregular distribution and irregular shape. The A.C conductivity was found to increase with the frequency and the addition of Cobal

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