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.
This research provides a new method to study praise poetry that can be used as a course to teach English and Arabic to students in the College of Education. This research answers two questions: Is it possible to examine praise poetry as a tagmeme? Is this analysis of great help in teaching English and Arabic to students in the College of Education? The data that will be chosen for the purpose of analysis are two of Shakespeare's sonnets and two of AL Mulik's poems. The sonnets selected for this purpose are 17 and 18. AL Mulik's poems selected for the same purpose are 8 and 9. Each line in both English and Arabic data is numbered by the researcher herself. Then, those lines are grouped into sentences to facilitat
... Show MoreIn this paper,we focus on the investigated and studied of transition rate in metal/organic semiconductor interface due to quantum postulate and continuum transition theory. A theoretical model has been used to estimate the transition rate cross the interface through estimation many parameters such that ;transition energy ,driving electronic energy U(eV) ,Potential barrier ,electronic coupling ,semiconductor volume ,density ,metal work function ,electronic affinity and temperature T. The transition energy is critical facter of charge transfer through the interfaces of metal organic films device and itscontrol of charge injection and transport cross interface. However,the potential at interfa
... Show MorePure SnSe thin film and doped with S at different percentage (0,3,5,7)% were deposited from alloy by thermal evaporation technique on glass substrate at room temperature with 400±20nm thickness .The influences of S dopant ratio on characterization of SnSe thin film Nano crystalline was investigated by using Atomic force microscopy(AFM), X-ray diffraction (XRD), energy dispersive spectroscopy (EDS), Hall Effect measurement, UV-Vis absorption spectroscopy to study morphological, structural, electrical and optical properties respectively .The XRD showed that all the films have polycrystalline in nature with orthorhombic structure, with preferred orientation along (111)plane .These films was manufactured of very fine crystalline size in the ra
... Show MoreAir pollution is very important topic for those interested in studying the environment because of its importance and the damage caused by it to human, animal and plant life. This research addresses the concept of air pollution, its causes, and its danger, and sheds light on the influence of climate elements on environmental pollution and the effect of temperature, rain, humidity, wind direction and speed, and atmospheric pressure on the increase or decrease of air pollution. This research discusses the sources of air pollution, including natural ones, including dust, smoke resulting from fires, erupting volcanoes, and others, including those resulting from human uses such as the use of fuel and others. The research addressed the dam
... Show MoreZnO nanostructures were synthesized in one step reaction at 80℃ without any extra treatments.(Zn (NO₃) ₂. 6H2O) and (NaOH) were used for synthesis. Production of ZnO nanostructures occurred relatively in short time. The obtained ZnO nanostructures were characterized by X-ray diffraction (XRD) and the atomic force microscope AFM. Carboxymethyleted PVA (CPVA) has been prepared and characterized.(CPVA) were composite with different ZnO nanoparticles concentrations. The composites are cast into films. The dielectric constant properties of the films were measured with hp LCR meter.
Chronic Hepatitis B(CHB) is a serious sequel after Hepatitis B Virus infection, although the rate of chronicity is inverse with age but it may be associated with a significant proportion of deaths related to cirrhosis and liver cancer. HBV serology and measurement of hepatocytic enzymes with viral load can predict disease prognosis and response to treatment. HBeAg refers to a high viral replication and associated with more infectivity to others. This study aimed to determine the impact of HBeAg status in chronically infected patients on various baseline tests. A total of 90 patients with CHB infection who were included in this study. Several standardized measures used for liver function tests, viral load and hepatitis B serological
... Show MoreA new ligand (H4L) and its complexes with ( ZnII, CdII and HgII) were prepared. This ligand was prepared in two steps. In the first step a solution of terephthaldehyde in methanol was reacted under reflux with 1,2-phenylenediamine to give an precursor compound which reacted in the second step with 2,4-dihydroxybenzaldehyde to give the ligand. The complexes were then synthesized by direct reaction of the corresponding metal chloride with the ligand. The ligand and complexes were characterized by spectroscopic methods FT-IR, UV-Vis, 1 HNMR, and atomic absorption, chloride content, HPLC, mole-ratio determination. in addition to conductivity measurement. The data of these measurements suggest a distorted tetrahedral geometry for ZnII, C
... Show MoreОдной из активно развивающихся отраслей лексикологии является неология, объект её изучения - новое слово или неологизм. В задачу неологии входит выявление новых слов и новых значений у уже существующих в языке слов, анализ причин и способов их появления, описание факторов, влияющих на появление нового в лексической системе языка, разработка языковой политики в отношении новых номинаций. Лексикограф
... Show MoreEase of transfer between different modes of public transportation within the stations is a significant contribution to the movement that can be provided by transportation industries to develop solutions of integrated transportation. It is future integrated multimodal transportation, to make public transportation more enjoyable and interesting, in addition to passenger transportation and future movement of goods are also depend on multimodal transportation The importance of interchange promotion between multimodal as a basic feature of passengers buildings in modern Railway Stations the Research problem:" con
... Show MoreThe study of services in villages is one of the imperative matters that must be focused on, because it leads to increased attention, which reduces the differences between the countryside and the urban. The extent of its.
It is well known that community services need to be reached by a person, unlike the anchor services that reach people, here the population distribution plays an important and prominent role in signing these services, so the dispersed distribution pattern and the gathering pattern appeared in the distribution, thus an effect on the time and distance that the person walked to obtain The services are community-based. Therefore
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