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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 Jul 01 2019
Journal Name
Ceramics International
Surface structural features and optical analysis of nanostructured Cu-oxide thin film coatings coated via the sol-gel dip coating method
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Publication Date
Mon Feb 16 2026
Journal Name
Modern Sport
Altmtip impact exercises in raising the dynamic range of the skill of the backward straight step down on the balance beam.
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Publication Date
Sat Sep 28 2024
Journal Name
Asia-pacific Journal Of Molecular Biology And Biotechnology
A novel method for the degradation of human blood clot by immobilised bromelain using multi-walled carbon nanotube and polyphenol oxidase
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Pathological blood clot in blood vessels, which often leads to cardiovascular diseases, are one of the most common causes of death in humans. Therefore, enzymatic therapy to degrade blood clots is vital. To achieve this goal, bromelain was immobilized and used for the biodegradation of blood clots. Bromelain was extracted from the pineapple fruit pulp (Ananas comosus) and purified by ion exchange chromatography after precipitation with ammonium sulphate (0-80 %), resulting in a yield of 70%, purification fold of 1.42, and a specific activity of 1175 U/mg. Bromelain was covalently immobilized on functionalized multi-walled carbon nanotubes (MWCNT), with an enzyme loading of 71.35%. The results of the characterization of free and immobilized

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Publication Date
Tue Dec 15 2015
Journal Name
Al-adab Journal
Anti-Militarism in Joseph Heller's Catch-22 المشاعر المناهضة للروح العسكرية في رواية جوزيف هيلر "كاتش 22"
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يحاول البحث دراسة رواية الكاتب الاميركي جوزيف هيلر التي تحمل عنوان "كاتش 22" (1961). وفي تفحص دقيق لمحتويات الرواية نجد ان تركيزها الرئيس هو المشاعر المناهضة للروح العسكرية. ويقدم البحث شخصيات مختلفة في الرواية ويحاول ان يعكس من خلالها المشاعر المناهضة للروح العسكرية. وان البحث ناقش ايضاً تأثيرات التصرفات الخاصة والاحداث الرئيسة التي حدثت في القوة الجوية الاميركية. وتدور القصة بشكل رئيس حول بعض رجال القوة ال

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Investigation and Study of Photonic Current Rate in Bremsstrahlung process
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In this paper, we investigate and study quantum theoretical of quark-gluon interaction modeling in QGP matter formatted. In theoretical modeling, we can use a flavor number, strength coupling, critical energy Tc = 190 MeV, system energy (400-650)MeV, fugacity of quark and gluon, and photon energy in range of 1-10 GeV parameter to calculation and investigation spectrum of photon rate. We calculation and study the photon rate produced through bremsstrahlung processes from the stable QGP matter. The photon rate production from cg → dgy systems at bremsstrahlung processes are found to be increased with increased fugacity, decreased strength coupling, decreased the photons energy and temperature of system. The photons rate in cg → dgy is inc

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Publication Date
Fri Oct 01 2010
Journal Name
Iraqi Journal Of Community Medicine
Clinico-epidemiological and Histopathological Study of Syringoma in Iraqi Patients
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KE Sharquie, HA Hassan, AA Noaimi, IRAQI JOURNAL OF COMMUNITY MEDICINE, 2010

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Publication Date
Sat Oct 01 2016
Journal Name
Al–bahith Al–a'alami
Semiotics of Joseph Curtis… A Study in Perspective and Concept
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Joseph Curtis wrote in his book (Introduction to Semiotics narrative and rhetoric) on the development of a semiotic project in exploring the meaning of communion. The book is rich in theoretical and analytical benefits both in the approach of texts and in the pursuit of letters in search of mechanisms of scriptural and scriptural generation and mechanics in narrative production, especially as the book offers exercises that help to assess the distance separating the narrative spread from the sin of the text, for the semiotics, Refers to the theoretical developments of the science of relations, through the combination of conventional definitions and the representative and comparative limitations, to provide an approach to the application o

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Publication Date
Thu Aug 17 2023
Journal Name
Journal Of Thermoplastic Composite Materials
Fabrication and characterization of PEKK nanocomposites: An in vitro study
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Although the number of implants has increased gradually and consistently over the years to around one million per year globally, there is still far more potential for advancement in the field of dental implantology which is typically growing quickly. This study investigates the effect of nanofiller reinforcement high-performance polymer matrix to enhance mechanical and physical characteristics. Calcium silicate (CS)/Polyetherketoneketone (PEKK) biomedical composite (G0 as a control group) is reinforced with different weight percentages (G1-G4) of tellurium dioxide nanoparticles (TeO2NPs) ( n = 5). This research uses ethanol as a binder for mixing various weight percentages (wt%) of TeO2NPs w

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Publication Date
Mon Feb 16 2026
Journal Name
Al–bahith Al–a'alami
Verses of Monks in the Holy Quran Study and Analysis
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Tafsir, ‘interpretation’ is one of the most important sciences the Muslims need. Because Allah, Almighty, revealed the Qur’an to be a way of life for the Muslims in which the healing of what is in the chest, including their goodness and their peasant. Allah says:
“O people, an admonition has indeed come to you from your Lord and a healing for what is in the hearts; and a guidance and a mercy for the believers.”
In order to achieve the goal for which God revealed the Quran must be understood and managed verses:” This is a Book that We have revealed to you abounding in good, that they may ponder over its verses, and that those who have understanding may be mindful.”
The Prophet (PBUH) and his companions understood t

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Publication Date
Sat Feb 02 2019
Journal Name
Journal Of The College Of Education For Women
Simplification of new fashion design methods
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Simplification of new fashion design methods

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