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.
In the present work studies were carried out to extract a cationic dye (Methylene Blue MB) from an aqueous solution using emulsion liquid membrane process (ELM). The organic phase (membrane phase) consists of Span 80 as emulsifier, sulfuric acid solution as stripping agent and hexane as diluent.
In this study, important factors influencing the extraction of methylene blue dye were studied. These factors include H2SO4 concentration in the stripping phase, agitation speed in the dye permeation stage, Initial dye concentration and diluent type.
More than (98%) of Methylene blue dye was extracted at the following conditions: H2SO4 concentration (1.25) M, agitation
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health organizations are trying to introduce services of high quality and efficiency which requires applying some standards of nursing career to improve nursing service quality in the hospital, which provides an essential data base key to diagnosis the negative and positive part in nursing services to guarantee the quality of services presented . The aim of this study is to evaluated the quality of nursing service through stating the indicators of nursing career standards by comparing the reality of the a hospital with what should standards . In addition , adapting nursing career standards with what is suitable for hos
... Show MoreAn experimental study was conducted to determine the performance of a solar electric refrigeration system. The system contained flat photovoltaic solar panel which absorbs the solar energy and convert it to electrical energy, used to run the refrigeration cycle. Two refrigeration cycles with electrical solar panel were used over a period of 12 months, the first one with classical parts known in refrigeration cycle, while the second one introduced heat exchanger which improves the coefficient of performance by saving the consumed energy. The coefficient of performance of these refrigeration cycles with compressor efficiency 85% are 2.102 and 2.57 respectively. The overall efficiency of the two systems are 18.9% and 23.13%.
Background: Nasopharyngeal carcinoma (NPC) is one of the most challenging tumors because of their relative inaccessibility and that their spread can occur without significant symptoms with few signs, but Radiotherapy (RT) has a role in treatment of it.
Objectives: To show that RT is still the modality of choice in the treatment of NPC, to study modes of presentations, commonest histopathological types and their percentages, to show differences in the sensitivities of these types to RT and to find out a 5 year survival rate(5YSR) and its relation with lymph node involvement.
Methods: This is a retrospective study of 44 patients with NPC who were treated with routine RT from 1988-2007 at the institute of radiology and nuclear medicin
Israel is one of the countries most interested in Iran's nuclear program file, and the progress of negotiations between Iran and the six countries and will end it, as well as the nature of the relationship between Iran and the United States of America. Is determined by the Israeli vision of the nature of Iran's nuclear program Iran's policy toward Israel orientations, which does not recognize the existence of Israel. Israel, therefore, one of the countries pushing to prevent Iran from acquiring nuclear technology. However, those Israeli efforts did not succeed in achieving its objectives, the United States of America and European countries is well aware of the risk of stenosis on Iran, as well as the risks and the consequences of militar
... Show MorePrediction of the structural response of reinforced concrete to the time-dependent, creep and shrinkage, volume changes is complex. Creep is usually determined by measuring the change, with time, in the strain of specimens subjected to a constant stress and stored under appropriate conditions. This paper brings into view the development of creep strain for four self-compacting concrete mixes: A40, AL40, B60 and BL60 (where 40 and 60 represent the compressive strength level at 28 days and L indicates to Portlandlimestone cement). Specimens were put under sustained load and exposed to controlled conditions in a creep chamber (ASTM C512). The test results showed that normal strength Portland-limestone mixes have yielded lower ultimate c
... Show MoreConstruction projects are complicated in nature and require many considerations in contractor selection. One of the complicated interactions is that between performance with the project size, and contractor financial status, and size of projects contracted. At the prequalification stage, the financial requirements restrict the contractors to meet minimum limits in financial criteria such as net worth, working capital and annual turnover, etc. In construction projects, however, there are cases when contractors meet these requirements but show low performance in practice. The model used in the study predicts the performance by training of a neural network. The data used in the study are 72 of the most recent roadw
... Show MoreThe study focused on the identification of the natural relation between the organizational components, and the most important is the organizational structure, which not hid its effect on each function and operation of the organizational structure through commanding the individual craters and its forms according to the requirement of these function, also it has relation with an organic synthesis that between the dimensions of the organic synthesis and the practice side in the commission of Integrity.
The problem of the research pensioned in some questions about hypothesis and theoretical parts, in which they go a mention about the hypothesis questions is to use all the knowledge's in this atmosphere and th
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