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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
Sun Dec 19 2021
Journal Name
International Journal Of Drug Delivery Technology
Synthesis and Characterization of New Compounds Derived from Amoxicillin and Evaluation of its Biological Activity
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Amoxicillin 1 was treated with thiosemicarbazide and Phosphoryl chloride to obtain a new derivatives that contains 1,3,4-thiadiazole moiety 2. Schiff bases compounds were synthesized by the reaction of compound 2 with different aldehydes such as benzaldehyde and some substituted Benzaldehyde; p-hydroy, p-Chloro, p-Nitro, p-Dimethylamino, p-Methyl, p-Methoxy, p-Ethoxy to give compounds 3a-h. The obtained compounds have tested towards gram -ve and gram +ve bacteria. The compound shows good to moderate result towards the bacteria.

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Publication Date
Tue Mar 30 2021
Journal Name
Iraqi Journal Of Science
Electrochemical Polymerization and Biological Activity of 4-(Nicotinamido)-4-Oxo-2-Butenoic Acid as An Anticorrosion Coating on A 316L Stainless Steel Surface
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In this study, poly4-(nicotinamido)-4-oxo-2-butenoic acid (PNOE) was prepared by the electro polymerization of 4-(nicotinamido)-4-oxo-2-butenoic acid (NOE) monomer on a 316 stainless steel (St.St) which acts as an anticorrosion coating.  Fourier transforms infrared (FTIR), atomic force microscopy (AFM), scanning electron microscopy (SEM), and cyclic voltammetry were used to diagnose the structure and the properties of the prepared polymer layer. The corrosion behavior of the uncoated and coated 316  St.St were evaluated by using an electro chemical polarization technique in 0.2 M hydrochloric acid  solution as a corrosive medium at a temperature range of 293 to 323 K. Nano materials, such as nano ZnO and graphene were added in di

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Publication Date
Tue Sep 28 2021
Journal Name
Journal Of The College Of Education For Women
An Estimated Answer of a Condition between the Interpretive Structure and Surface Structure: Al-Qurtubi’s Tafseer as a Model: عمر عقلة خليف الدعجة
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This present work is concerned with one of the syntactic issues that has been researched by many linguists, grammarians, and specialists in Islamic studies, the estimated answer to a condition. However, this topic is researched this time by examining Imam Al-Qurtbi’s opinions in interpreting related ayas from the holly Quraan in his book (Collector of Quranic Rules) or its transliteration (Al-Jami’ Li Ahkam Al-Quran). Such a step involves commenting on, tracking what Al-Qurtbi said in this regard, discussing it from the points of view of other grammarians, and judging  it accordingly, taking into account the apparent surface structures of the examples collected. To achieve this objective, the inductive analytical approach has be

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Publication Date
Tue Nov 13 2012
Journal Name
Wireless Personal Communications
Design and Implementation of a Scalable RFID-Based Attendance System with an Intelligent Scheduling Technique
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Publication Date
Tue Jan 29 2019
Journal Name
Journal Of The College Of Education For Women
The political image of Kurds and ideological representation in the Arab novel in Iraq
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The novels that we have addressed in the research, Including those with the ideological and political ideology, It's carry a negative image for the Kurds without any attempt to understand, empathy and the separation between politics and the people, The novels were deformation of the image, Like tongue of the former authority which speaks their ideas, Such as (Freedom heads bagged, Happy sorrows Tuesdays for Jassim Alrassif, and Under the dogs skies for Salah Salah). The rest of novels (Life is a moment for Salam Ibrahim, The country night for Jassim Halawi, The rib for Hameed Aleqabi). These are novels contained a scene carries a negative image among many other social images, some positive, and can be described as neutral novels. We can

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Publication Date
Tue Mar 20 2018
Journal Name
Mustansiria Dental Journal
A comparative Study in the Antibacterial effect of Eugenol as Hand Wash Material with two Types of Soap
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Hands have consistently been an important vehicle in the transmission of disease (1). Thus, thorough hand-washing remains the single most important factor in preventing infection specially in hospitals and labs.Twenty-nine non-clinical volunteers (do not work or come in contact with a clinical or hospital setting) that lacked visible skin injuries, eczema or apparent skin disease were used, those subjects were all tested by a material of each of the three used in the study weekly and laboratory tests were done pre- and post washing.All three material were effective , Eugenol extract as effective as the bar and lotion soap. And this was confirmed statistically.Eugenol has a great antibacterial action even in small concentration and t

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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
The Correlation Between Hyperglycemia and Rheumatoid Factor in Type 2 Diabetic Patients in Al- Risafa Area, Baghdad
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Diabetes mellitus type 2 (T2DM) formerly called non-insulin dependent diabetes mellitus (NIDDM) or adult-onset diabetes is a common disease. Rheumatoid factor is a well-established test used in the diagnosis and follows the prognosis of rheumatoid arthritis (RA). Rheumatoid factor is sometimes found in serum of patients with other diseases including diabetes mellitus (DM), due to the presence of pro-inflammatory cytokines such as TNF- α which play an important role in chronic inflammatory and autoimmune diseases like rheumatoid arthritis (RA). The aim of the study is to investigate the associations between type 2 diabetes mellitus (T2DM) and rheumatoid arthritis (RA) in scope of rheumatoid factor (RF), hyperglycemia a

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Publication Date
Sat Jun 25 2022
Journal Name
International Journal Of Drug Delivery Technology
Statistical Design based on Response Surface Methodology to Optimize the Production of a Yellow Pigment by Streptomyces thinghirensis AF7
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Although its wide utilization in microbial cultures, the one factor-at-a-time method, failed to find the true optimum, this is due to the interaction between optimized parameters which is not taken into account. Therefore, in order to find the true optimum conditions, it is necessary to repeat the one factor-at-a-time method in many sequential experimental runs, which is extremely time-consuming and expensive for many variables. This work is an attempt to enhance bioactive yellow pigment production by Streptomyces thinghirensis based on a statistical design. The yellow pigment demonstrated inhibitory effects against Escherichia coli and Staphylococcus aureus and was characterized by UV-vis spectroscopy which showed lambda maximum of

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Publication Date
Wed May 14 2025
Journal Name
Journal Of Applied Mathematics
Role of Wind and Fear on the Dynamic of a Prey and Two Competing Predators
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An essential tool for studying the web is its ability to show how energy moves through an ecosystem. Understanding and elucidating the relationship between species variety and their placement within the inclusive trophic dynamics is also beneficial. A food web ecological model with prey and two rival predators under fear and wind flow conditions is developed in this article. The boundedness and positivity of the system’s solution are established mathematically. The stability and existence constraints of the system’s equilibria are examined. The proposed system’s persistence limitations are established. Additionally, the bifurcation analysis of every potential equilibrium is examined using the Sotomayor theorem. To describe the

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Publication Date
Mon Jun 01 2020
Journal Name
Journal Of The College Of Languages (jcl)
Literature and Novel: Classical novel in comparison to New Novel By Alain Robbe - Grillet: L'Art et le Roman: Le Roman Traditionnel Face au Nouveau Roman Alain Robe- Grillet
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Modern French novel has gained a distinctive status in the history of French literature during the first half of the twentieth century. This is due to many factors including the new literary descriptive objective style adopted by novelists like Alain Robbe – Grillet that  has long been regarded as the outstanding writer of the nouveau roman, as well as its major spokesman, a representative writer and a leading theoretician of the new novel that has broken the classical rules of the one hero and evolved, through questioning the relationship of man and the world and  reevaluating the limits of contemporary fiction , into  creating a new form of narrative.

Résumé:

En vue de résu

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