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.
Many studies have evaluated the effect of platelet rich plasma (PRP) in the treatment of non-union fractures but few studies have investigated their effect on the union of femoral neck fractures or their functional outcome in young adults. The aim of this study was to evaluate the union time and functional outcome in young adult patients with femoral neck fracture managed by three cannulated screws injected with PRP and those managed by fixation only. This prospective study included 24 patients diagnosed with femoral neck fractures within 24 hours of presentation. Twelve cases in group A were managed by closed reduction and three cannulated screws fixation injected with PRP; twelve patients in group B were managed only by closed reduction a
... Show MoreThe need to create the optimal water quality management process has motivated researchers to pursue prediction modeling development. One of the widely important forecasting models is the sessional autoregressive integrated moving average (SARIMA) model. In the present study, a SARIMA model was developed in R software to fit a time series data of monthly fluoride content collected from six stations on Tigris River for the period from 2004 to 2014. The adequate SARIMA model that has the least Akaike's information criterion (AIC) and mean squared error (MSE) was found to be SARIMA (2,0,0) (0,1,1). The model parameters were identified and diagnosed to derive the forecasting equations at each selected location. The correlation coefficien
... Show MoreThe need to create the optimal water quality management process has motivated researchers to pursue prediction modeling development. One of the widely important forecasting models is the sessional autoregressive integrated moving average (SARIMA) model. In the present study, a SARIMA model was developed in R software to fit a time series data of monthly fluoride content collected from six stations on Tigris River for the period from 2004 to 2014. The adequate SARIMA model that has the least Akaike's information criterion (AIC) and mean squared error (MSE) was found to be SARIMA (2, 0, 0) (0,1,1). The model parameters were identified and diagnosed to derive the forecasting equations at each selected location. The correlat
... Show MoreFluid-structure interaction method is performed to predict the dynamic characteristics of axial fan system. A fluid-structure interface physical environment method (monolithic method) is used to couple the fluid flow solver with the structural solver. The integration of the three-dimensional Navier-Stokes equations is performed in the time Doman, simultaneously to the integration of the three dimensional structural model. The aerodynamic loads are transfer from the flow to structure and the coupling step is repeated within each time step, until the flow solution and the structural solution have converged to yield a coupled solution of the aeroelastic set of equations. Finite element method is applied to solve numerically
... Show MoreThe aim of this study is to investigate the effect of environmental management accounting information (EMAI) on the design process of environmental and sustainable products of Iraqi industrial companies. This process has five different sub-processes: research process, analysis process, conceptual design process, detailed design process and design production process. The study uses the quantitative approach as the questionnaire was designed and distributed to 87 quality managers, production managers, design managers and financial managers. The MANOVA analysis shows that EMAI has a positive and significant effect on three of these processes, namely research process, analysis process and detailed design process, while EMAI has an insi
... Show MoreThe study aimed to identify the treatment of the press image of the Great Return Marches in the French international news agency AFP by knowing the most important issues, their direction and the degree of interest in them. The study belongs to the descriptive research, and used the survey method, within the context of the content analysis method, and the researcher relied on the content analysis form tool and the interview tool to collect data. The study population is represented in the photos published by the French News Agency about the Great Return Marches during the period (end of March / 2018 until the end of November / 2019. The researcher chose an intentional sample using the Complete Census method. The study material represented
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