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.
Huge efforts are being made to control the spread and impacts of the coronavirus pandemic using vaccines. However, willingness to be vaccinated depends on factors beyond the availability of vaccines. The aim of this study was three-folded: to assess children’s rates of COVID-19 Vaccination as reported by parents, to explore parents’ attitudes towards children’s COVID-19 vaccination, and to examine the factors associated with parents’ hesitancy towards children’s vaccination in several countries in the Eastern Mediterranean Region (EMR).
In this work, prepared new ligand namely 5-(2,4-dichloro-phenyl)-1,3,4-oxadiazole-2-(3H)-thion, was obtained from the 2,4-dichlorobenzoyl chloride with hydrazine, after that reaxtion with CS2/KOH in methanol.
SYNTHESIS AND CHARACTERISATION OF NEWCo(II), Zn(II) AND Cd(II) COMPLEXES DERIVED FROM OXADIAZOLE LIGAND AND 1,10-PHENANTHROLINE AS Co-LIGAND
The Study was achieved adjectives physical and chemical water wells in the district of
Samarra , where a study has 42 sample groundwater in different regions of the judiciary
randomly distributed all over the judiciary and examined in vitro.
The study showed that the quality of groundwater in the general area of study
Kipritateh punctuated Klordih water quality and other quality Bicarboonatih.
Varied the key components of groundwater in the study area in concentrations
between periods of rain and drought, especially because of the cation ion exchange processes
as well as mitigation as a result of filtering rain water and dominated the calcium ion,
followed by sodium.
As for the negative ions has dominated ion s
Smart cities have recently undergone a fundamental evolution that has greatly increased their potentials. In reality, recent advances in the Internet of Things (IoT) have created new opportunities by solving a number of critical issues that are allowing innovations for smart cities as well as the creation and computerization of cutting-edge services and applications for the many city partners. In order to further the development of smart cities toward compelling sharing and connection, this study will explore the information innovation in smart cities in light of the Internet of Things (IoT) and cloud computing (CC). IoT data is first collected in the context of smart cities. The data that is gathered is uniform. The Internet of Things,
... Show MoreAI in teaching English is reshaping language learning. While interest in AI-supported education is growing worldwide, research in this area is still emerging in Iraq. This review synthesizes empirical AI-based intervention studies to enhance English language learning in Iraqi higher education, and the perceptions of stakeholders regarding AI tools in language instruction. The reviewed intervention studies, comprising studies employed different AI platforms to support grammar instruction, speaking fluency, writing feedback, and pragmatic competence. These interventions yielded improvements in learners’ performance, motivation, and communicative confidence. In parallel, perception-focused studies revealed positive attitudes toward A
... Show MoreSocial risks posed a great challenge to the development path in Iraq, which resulted in widening the development gaps, whether these gaps were between rural and embargoed areas, or between Iraqi governorates, and the gender gap. Besides, the nature of the reciprocal relationship between the social risks and the development process requires the adoption of development trends that are sensitive to the risks that take upon themselves the prompt and correct response to these risks, away from randomness and confusion that Iraq suffered from for decades. However, currently, the situation has differed a great deal. This is because the size and types of such gaps have widened and become more complicated than before; a matter which has led to hav
... Show MoreRotaviruses, a major cause of gastroenteritis in children worldwide accounts for around half a million deaths annually. Vaccine against the virus has been recommended by the WHO to be involved in the national immunization program.To evaluate the genetic characterization of rotavirus among children with acute gastroenteritis in Babylon province is warranted. Children complained of diarrhea with rotavirus infection detected in their stool were involved in the study. The age range was 10 months to 60 months and with retrogradechecking of rotavirus vaccine history. Rotavirus genotypes were detected by reverse transcription-polymerase chain reaction (RT-PCR).A total number of 40 children with rotavirus gastroenteritis were used to examine the
... Show MoreHuman resources constitute the most important recourses that the organization owned today, as it may have developed financial and technology resources to achieve their goals, but they are not able to use it with required efficiency and effective and quality desired unless there is human resources that have good skills, experiences and talents that able to directing and exploited ideally that compatible with market requirements, where today's market and business organizations which compete naturally inherent talent, so the task is to attracting and developing talented resources and preservation these talented resources from the challenges that facing organizations.
The research seek to achieve
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Debate is a teaching strategy in nursing education that enhances students' critical thinking. Although debate can be an effective teaching strategy, it is not without limitations. This article discusses the advantages and disadvantages of debate as a teaching strategy in nursing. Also, evaluating debates and choosing topics are highlighted.