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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 Dec 15 2022
Journal Name
Al-academy
Philosophy of values and its epistemological representations in industrial product design
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The research dealt with the concepts of the philosophy of values ​​and its epistemological variables according to specific propositions represented in their scientific approaches to value theory in the field of industrial design. As the epistemological propositions of the theory of values ​​were dealt with based on the epistemological fields that dealt with the concept and what values ​​are, starting with the modernist propositions and postmodern, passing through the propositions of sociological and psychological thought, which was a prelude to extracting the concepts of value theory and adopting it in the field of industrial product design. The epistemological approaches to value theory in industrial product design were repr

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Publication Date
Tue Aug 15 2023
Journal Name
Al-academy
Ecology and its spiritual reflections in the design of interior spaces
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We can understand interior design as a series of interconnected human principles and goals formed by science and knowledge to build a human product that reveals or gives meaning to things، and this can be presented through ecology as a system concerned with environmental aspects and as part of interior design، seeking to achieve aesthetic and functional values، in an interactive form between spaces The interior and its occupants are within an environmental balance full of life، and the ecological interior design attaches great importance to the embodiment of spiritual aspects in the internal environment، in addition to emphasizing the importance of protecting the environment and preserving resources through saving in its use and usi

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Publication Date
Sat Dec 20 2025
Journal Name
Bmc Musculoskeletal Disorders
Effects of acute static stretching and dynamic warm-up protocols on shoulder function in young adult male athletes with shoulder impingement syndrome: a randomized controlled crossover trial
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Publication Date
Thu Mar 25 2021
Journal Name
Dental Materials Journal
Mechanical and thermal stress evaluation of PEEK prefabricated post with different head design in endodontically treated tooth: 3D-finite element analysis
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Publication Date
Fri Jul 24 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Root resorption and anti-dentine antibody level in serum and saliva of well-controlled type ? diabetic patients undergoing orthodontic treatment
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Background: Diabetic mellitus type ? is a metabolic disorder of diverse etiological factors, characterized by hyperglycemia resulting from an absolute deficiency of insulin affected childhood and adolescent. Some of these patients seek an orthodontic care .The orthodontist who is treating these medically compromised patients should have a working knowledge of the multitude of medically complex problems. This information will support and enable for delivery of high standards of dental care in general and orthodontic care in particular. The aim of this study was to analyze serum IgG levels and salivary secretory IgA (sIgA) levels in human dentine extract (HDE) before (T0) and 6 months after (T6) orthodontic treatment and to correlate anti-HDE

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Publication Date
Wed Jun 15 2016
Journal Name
Iraqi National Journal Of Chemistry
Physical and Electrical Study of Different Carbone Nanomaterials as Modifying Material for SPCE
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In this work was prepared three different types of modified screen printed carbon electrode (SPCEs) with drops casted method, the used carbone nanomaterials were the MWCNT, functionalized –MWCNT (f-MWCNT) and After several experiments were made to find an appropriate ratio to make good GOT/f-MWCNT nanocomposite, and found the suspension mixture (1:1) from GOT/f-MWCNT (f-MWCNT-GOT). The electrical and physical properties were performed with cyclic voltammeter technique, and studied the maximum current response, the effective surface area, effect of the pH value and the determination of active surface area for MWCNT-SPCE , f-MWCNT-SPCE and f-MWCNT-GOT/SPCE as (0.04 cm2), (0.119 cm2) and (0.115 cm2) respectively, the surface coverage concent

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Study the Structural Properties of Porous Silicon and their Applications as Thermal Sensors
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The photo-electrochemical etching (PECE) method has been utilized to create pSi samples on n-type silicon wafers (Si). Using the etching time 12 and 22 min while maintaining the other parameters 10 mA/cm2 current density and HF acid at 75% concentration.. The capacitance and resistance variation were studied as the temperature increased and decreased for prepared samples at frequencies 10 and 20 kHz. Using scanning electron microscopy (SEM), the bore width, depth, and porosity % were validated. The formation of porous silicon was confirmed by x-ray diffraction (XRD) patterns, the crystal size was decreased, and photoluminescence (PL) spectra revealed that the emission peaks were centered at 2q of 28.5619° and 28.7644° for et

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Publication Date
Sun May 23 2021
Journal Name
Egyptian Journal Of Chemistry
Thermodynamic study of adsorption of a mixture of Nolvadex and nanoparticle ferric oxide that prepared on the surface of activated charcoal
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Publication Date
Thu May 18 2023
Journal Name
Journal Of Engineering
Estimation of Some Mechanical Soil Properties from Static and Dynamic Plate Load Tests
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When the depth of stressed soil is rather small, Plate Load Test (PLT) becomes the most efficient test to estimate the soil properties for design purposes. Among these properties, modulus of subgrade reaction is the most important one that usually employed in roads and concrete pavement design. Two methods are available to perform PLT: static and dynamic methods. Static PLT is usually adopted due to its simplicity and time saving to be performs in comparison with cyclic (dynamic) method. The two methods are described in ASTM standard.

In this paper the effect of the test method used in PLT in estimation of some mechanical soil properties was distinguished via a series of both test methods applied in a same site. The comparison of

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Publication Date
Wed Aug 16 2023
Journal Name
Journal Of Humanities And Social Sciences Research
Meditative Thinking and its Relationship to the Optional Dynamic Formation of Female Students
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Gymnastics play from sports games that need to use appropriate methods and strategies that address mental abilities and that let the learner create and think about better performance with the supervision and guidance of the teacher. The researcher has chosen meditative thinking, which is a kind of thinking that needs to be taken care of. It is thinking about the situation in front of the individual, analysing it to his elements and drawing up plans that need to be understood with a view to reaching the results required by the situation and evaluating the results in the light of the plans. The analysis of the situation looks to different elements and look for internal relationships between these elements in this case. The problem is that fem

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