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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Background: Drawing blood to measure total serum bilirubin is painful & time consuming. Transcutaneous bilirubinometer working by multiwavelength spectral reflectance from the skin surface on forehead or upper sternum is a quick & painless technique. Objectives: to compare the effectiveness of transcutaneous (over the upper sternum and forehead) and serum bilirubin measurement of neonate with jaundice. Subjects and Methods: This is a cross sectional prospective study. It enrolled 175 jaundiced neonates & excluded those exposed to phototherapy. It was conducted at Child Central Teaching Hospi |
Young people represent the power and cornerstone of societies and their superiority is linked to their well-being. Their empowerment is as essential as the heart to the body, if it is corrupt, then the whole body is corrupt, and vice versa. The exposure to extremism and pressure from their families leads to violent acts and crimes for obtaining money through unknown organized bodies. This will drive them to fail in their life in an attempt to fulfill their most basic needs, which they have been deprived of by their families, the government, and other institutions. Therefore, governments should provide job opportunities for young people and provide entertainment centers, sports clubs, and family education centers that raise awareness of s
... Show MoreIn an intensive study of the various species of the Euglenophyceae under different environmental conditions, the algal samples were collected monthly in twelve springs and six related streams from September 2019 to August 2020 within Shaglawa district-Erbil Province in virgin areas for phycolimnological study. Twenty species of Euglenophyceaen are identified as a new record for the algal flora. These taxa consist of Colacium vesiculosum, Lepocinclis salina and L.wangi, Eutreptia viridis, Euglena chlamydophora, E. clavata,
... Show MoreThe research tagged with (similar rulings in the holy heavenly books - the Holy Qur’an and the Bible) highlights that there are a number of rulings in the heavenly books that are similar to each other in terms of content, meaning and significance and did not change from one prophet to another because they relate to the basic interests on which social relations are built. Documenting ties, preserving rights, preventing abuse, etc. These are among the divine purposes in clarifying rulings in order to reach their goals and achieve their goals. Therefore, by combining these rulings, many problems and incidents that are the subject of disagreement and doubt between the two religions can be achieved and addressed. Those who want reform, righ
... Show MoreBackground: Opportunistic viral infections make an important threat to renal transplantation recipients (RTRs), and with the use of more intense newly-developed immunosuppressive drugs; the risk of renal allograft loss due to reactivation of these viruses has increased considerably. At the top priority of these viruses lie BK polyomavirus (BKV) and human cytomegalovirus (CMV). Reactivation of these viruses in these chronically immunosuppressed RTRs can lead to renal impairment and subsequently allograft loss, unless early detected and properly treated. Objectives: The study aimed to detect and quantify plasma viral load of BKV and CMV in RTRs using quantitative real time PCR (qRT-PCR), in order to study the prevalence of these two viruses i
... Show MoreTourist business organizations face a challenging and the risks dynamic environment reflected its impact on the community and generate extra under pressure in the responsibilities and burdens of exceptional and affected much of factors, accidents and risks as a result of the actions and attitudes of disasters variety may exceed the geography of States border, which requires the absorption of risks facing the tourism and how to manage and deal with them scientific and reasonable grounds for the diagnosis and treatment of risk and how to reduce the aggravation and the different kinds.
As risks affecting the most important and vital to organizations as a tourist aspects of the market share and styles tourist
... Show MoreThe other day in the Holy Quran and the four Gospels
To decrease the impact on the environment of building waste, the recycled aggregate may be used in various sustainable engineering applications, such as roller compacted concrete pavement (RCCP). This research examined how using recycled aggregate as a partial replacement for natural aggregate as coarse or fine affected the mechanical properties of roller-compacted concrete pavement. The recycled aggregate was crushed and sieved to coarse and fine aggregate before being used in the roller-compacted concrete pavement. Compressive strength, splitting tensile strength, and flexural strength were all evaluated after the samples were prepared at 28 and 90 days of curing. According to the study's findings, the partial replacem
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El presente trabajo nace de una inquietud por la enseñanza del español en Irak a nivel universitario especialmente ante las dificultades que los alumnos árabes en general, e iraquíes en particular, encuentran en su proceso de aprendizaje. Nuestra primera inclinación fue, pues, prestar una atención directa y cercana al alumno como sujeto del aprendizaje, así como a lo que el alumno produce como resultado del mismo. En el presente trabajo pretendemos dotar al estudiante de los conocimientos lingüísticos necesarios para poder interaccionar en una variedad de situaciones y enfrentarse a problemas cotidianos, de manera que desarrolle las destrezas comunicativas que le permitan establecer una co
... Show MoreABSTRACT Purpose: The determination of standard scores and levels for some mental skills by researchers is of great importance, especially if it matches the target research sample, Method: as the researchers used the descriptive approach in the survey method, and the researchers chose the sample of youth players for clubs for the season (2022-2021), numbering (127) players, and the researchers identified the scale and procedures and applied it to the research sample, Results: obtained the results that were processed, extracted grades and standard levels, and then interpreted them and obtained conclusions, Conclusion: the most important of which are: The standard levels of mental skills reached the results of the sample studied within the
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