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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
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Simole matimatical technique in leaser cavity design and manufacturing
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In this research design was treated gap laser mathematically and practically Bashaddam model Raasi simple and new and we have found that there is a good match in the practical and theoretical results

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Publication Date
Sun Apr 17 2016
Journal Name
Al-academy
Stability and periphery in Graphic design: دينا محمد عناد
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Graphic design art depends on changeable cognitive systems which their relation and items relying on the accumulation of humane knowledge and thong and the humane look to the venality and his explanation to the relation between him and the venality , then the graphic design art becomes an important item of this accumulation knowledge besides , it is on kind of knowledge kinds . The technological advancement in communication lauds to increasing in communication media and design methods , where the computer and its application in graphic design promotes the design process because of it's capalebities which lead to in creasing in production process , minimizing the cost and time and achieving creative and aesthetic aspect because of it's fe

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Publication Date
Tue Mar 15 2022
Journal Name
Al-academy
Symbolic significance and its effectiveness in industrial product design
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The current research dealt with the symbolic significance and its effectiveness in the design of the industrial product, the aesthetic communicative discourse that embodies the imagination and human conscience. Whether according to what has been termed custom or what has been approved by traditions long ago, symbolism may be the main actor in linking the identifying components of the product. In addition, symbolism provides the user with the key to accessing a direct awareness of the product’s shape and function, as an identification of the product by stimulating the symbolic form of the consumer’s imagination and inviting him to To meditate in order to realize the implicit meaning behind these forms and thus achieve the symbolism of

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Publication Date
Sun Dec 16 2018
Journal Name
Al-academy
Graphic Design and Functional Applications in the Interior Space
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The overlap between science and knowledge is a feature of the 21st century. This integration, which crosses the traditional boundaries between academic disciplines, has occurred because of the emergence of new needs and new professions. This overlap has overshadowed the arts in general and design in particular. The Design achievements have not been far away from the attempts of integration of more than one type or design application to produce new outputs unique in its functional and aesthetic character, including the terms of internal graphic design.

The researcher raises the question of the functional dimension of graphic design in the internal space, in order to answer it through the methodological framework, which includes th

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Publication Date
Fri Sep 15 2023
Journal Name
Al-academy
Space suitability and its functional implications in interior design
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The current research dealt with the study of space compatibility and its role in enhancing the functional aspect of the design of the interior spaces of isolation hospitals by finding a system or format that is compatible with the nature of the changes occurring in the structure and function of the space system, as well as contributing to enhancing compatibility between the functional aspect and the interior space. Therefore, the designer must The interior is the study of the functional and spatial aspects as they are the basic aspects for achieving suitability, and through the interaction between the person and the place, the utilitarian performance characteristics are generated that the interior designer is interested in and tries to d

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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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Publication Date
Wed Mar 05 2014
Journal Name
Journal Of Engineering
Estimation of Some Mechanical Soil Properties from Static and Dynamic Plate Load Tests ‫
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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
Sat Nov 05 2022
Journal Name
Hiv Nursing
Coordination Compounds of Carbonyl Oxygen and Indole Nitrogen Bidentate Ligand; Synthesis, Structural Characterisation and Biological Activity
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The synthesis of the bisaldehyde ligand 2-(1,1-dimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)malonaldehyde (B) and its coordinated compounds with Cr(III), Mn(II), Fe(II), Co(II), Ni(II) and Cu(II) ions are reported. The synthetic route of B was completed by adopting the Vilsmeier-Haack reaction. This was based on the mixing of 1,1,2-trimethyl-1H-benzo[e]indole with phosphoryl trichloride and N, N-dimethylformamide (anhydrous) that gave the aminomethylenemalondialdehyde. The use of POCl3 and DMF was aimed to give the Vilsmeier-Haack intermediate, which was kept at 5°C and then heated with stirring at 85°C. The addition of an aqueous NaOH solution (35%) to the reaction mixture resulted in the isolation of B. The monomeric coordinated comp

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Publication Date
Wed Mar 25 2020
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization and Antimicrobial Evaluation of New Azo Compounds Derived from Sulfonamides and Isatin Schiff Base
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The present study deals with the synthesis of four different azo-azomethine derivatives; this is done by two steps; the first step is diazotization of sulfonamides (sulfanilamide, sulfacetamide, sulfamethoxazole, and sulfadiazine) separately, followed by the second step; the coupling reaction of diazotized compounds with isatin bis-Schiff base named 3-((4-nitrobenzylidene) hydrazono)indolin-2-one. The later one (bis-Schiff base) was synthesized by the reaction of 3-hydrazono-indolin-2-one with p-nitrobenzaldehyde. The chemical structures of newly synthesized compounds were approved on the basis of their FTIR, 1H-NMR, and CHNS elemental analysis data results. The synthesized azo compounds were tested in vitro for their antimicrobial potentia

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