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.
Precision is one of the main elements that control the quality of a geodetic network, which defines as the measure of the network efficiency in propagation of random errors. This research aims to solve ZOD and FOD problems for a geodetic network using Rosenbrock Method to optimize the geodetic networks by using MATLAB programming language, to find the optimal design of geodetic network with high precision. ZOD problem was applied to a case study network consists of 19 points and 58 designed distances with a priori deviation equal to 5mm, to determine the best points in the network to consider as control points. The results showed that P55 and P73 having the minimum ellipse of error and considered as control points. FOD problem was applie
... Show MoreWind energy is considered one of the most important sources of renewable energy in the world, because it contributes to reducing the negative effects on the environment. The most important types of wind turbines are horizontal and vertical axis wind turbines. This work presents the full details of design for vertical axis wind turbine (VAWT) and how to find the optimal values of necessary factors. Additionally, the results shed light on the efficiency and performance of the VAWT under different working conditions. It was taken into consideration the variety of surrounding environmental conditions (such as density and viscosity of fluid, number of elements of the blade, etc.) to simulate the working of vertical wind turbines under di
... Show MoreThis research paper studies the alienation of the intellectuals in the modern novel through the study of two alienated characters, John Marcher in Henry James's The Beast in the Jungle, and Mr. Duffy in James's Joyce's "A Painful Case." As a result of the complexity of life in the industrial societies, the individuals, especially the intellectual ones, feel themselves unable to integrate into social life; they fear society and feel that it endangers their individuality and independence. Thus, these characters live on the fringe of the societ
... Show MoreThe goal of the current study was to investigate the effects of curcumin in both formulas (supplement and standard), zinc, and then use them together to show their effect on the levels of glucose, insulin, insulin resistance (IR), and anti-mullerian hormone (AMH) in the model of female rats with induced polycystic ovary syndrome (PCOS) using 1mg/kg/day of letrozole for 21 days followed by a treatment period of 14 days including different treatments of zinc 30 mg/kg, curcumin standard 200 mg/kg, curcumin supplement 200 mg/kg, (curcumin standard plus zinc), (curcumin Supplement plus zinc) and metformin as a standard treatment. After the treatment, all female rats were sacrificed, and blood samples were collected from the inferior vena cava
... Show MoreThis research aims at forecasting the public budget of Iraq (surplus or deficit) for 2017 & 2018 through using two methods to forecast. First: forecast budget surplus or deficit by using IMF estimations average oil price per barrel adopted in the public federal budget amounted to USD 44 in 2017 & USD 46 in 2018; Second: forecast budget surplus or deficit by using MOO actual average oil price in global markets amounted to USD 66 in 2018 through applying Dynamic Model & Static Model. Then analyze the models to reach the best one. The research concluded that those estimations of dynamic forecasting model of budget surplus or deficit for 2017 & 2018 gives good reliable results for future periods when using the a
... Show MoreIn the present study, five derivatives have been designed to be synthesized as possible mutual prodrugs for 5-Fluorouracil (5-FU) and non steroidal anti-inflammatory drugs (NSAIDs) to selectively deliver the drugs into the cancer cells. The synthesis of the target compounds were accomplished following multistep reaction procedures, the chemical reaction followed up and the purity of the products were checked by TLC. The structure of the final compounds and their intermediates were confirmed by their melting points, infrared spectroscopy and elemental microanalysis, the hydrolysis of compound III was studied using HPLC technique. According to the results mentioned above, compounds (I−V) can be good candidates as possible mutual prod
... Show MoreBackground: Chemokine (C-X-C motif) ligand (CXCL9) has an important role recruiting the T-lymphocytes and immune response after infection by inducing T-cells accumulation around the areas associated with infections. However, this role is poorly known in relation with Toxoplasma gondii infection and also in association with thyroid hormones, which the present study is focused on. Methods: Eighty-seven women were included in this study for the period between September 2021 and February 2022. Blood samples of uninfected healthy pregnant, in addition to aborted and pregnant women infected with toxoplasmosis, were collected. Sera were then obtained and stored at -10°C. Toxo-latex agglutination test was done, followed by detec
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