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.
In this study, an analytical model depending on experimental results for InPInGaAs
avalanche photodiode at low bias was presented and the characteristics of
gain for this photodiode were determined directly by the impulse response. The
model have considered the most important mechanisms contributing the
photocurrent, they are trapping, photogeneration in the undepleted region and
charge-carriers velocity due to the built-in electrical field. Also, the bandwidth
was determined as a function to the total gain of photodiode and it was mainly
determined by diffusion and trapping processes at low gain regarding to the multilayer
structure considered in this study
Semi-parametric regression models have been studied in a variety of applications and scientific fields due to their high flexibility in dealing with data that has problems, as they are characterized by the ease of interpretation of the parameter part while retaining the flexibility of the non-parametric part. The response variable or explanatory variables can have outliers, and the OLS approach have the sensitivity to outliers. To address this issue, robust (resistance) methods were used, which are less sensitive in the presence of outlier values in the data. This study aims to estimate the partial regression model using the robust estimation method with the wavel
... Show MoreObjective:- Women's behavior during pregnancy which can affect the health of their infant , may be influenced by their attitude toward the pregnancy. The study was carried out to assess the pattern of health behaviors for pregnant women. Methodology: A descriptive study was carried out to select randomized (100) pregnant women attending Baghdad Teaching hospital. The data were collected through personal interview by using questionnaire form constructed for the purpose of the study. Results:- The result of the study revealed that the highest percentage of study sample were in age group (21-25) years, primary graduated and house wife . The results showed that the highest percentage( 64%) of them were primigravida, (72%) of them have (1-2)
... Show MoreThis paper explores a fuzzy-logic based speed controller of an interior permanent magnet synchronous motor (IPMSM) drive based on vector control. PI controllers were mostly used in a speed control loop based field oriented control of an IPMSM. The fundamentals of fuzzy logic algorithms as related to drive control applications are illustrated. A complete comparison between two tuning algorithms of the classical PI controller and the fuzzy PI controller is explained. A simplified fuzzy logic controller (FLC) for the IPMSM drive has been found to maintain high performance standards with a much simpler and less computation implementation. The Matlab simulink results have been given for different mechanical operating conditions. The simulated
... Show MoreThe research dealt with the study (interpretation of space in the art of installation), and it is located in four frameworks, the first is devoted to clarifying the research problem, its importance and the need for it, its goal, and its limits, and determining the most important terms contained therein.The research problem was determined from the question, does space embody those different and diverse materials that were formulated and installed by the artist into modern forms? Is the product of synthetic arts an appropriation of these spaces and domination of them?The problematic of interpreting space in its conceptual dimension in (synthetic) art in its multiplicity, diversity and difference, or objecting to the work of artistic system
... Show MoreThe paper generates a geological model of a giant Middle East oil reservoir, the model constructed based on the field data of 161 wells. The main aim of the paper was to recognize the value of the reservoir to investigate the feasibility of working on the reservoir modeling prior to the final decision of the investment for further development of this oilfield. Well log, deviation survey, 2D/3D interpreted seismic structural maps, facies, and core test were utilized to construct the developed geological model based on comprehensive interpretation and correlation processes using the PETREL platform. The geological model mainly aims to estimate stock-tank oil initially in place of the reservoir. In addition, three scenarios were applie
... Show MoreIn this work, pure and copper mixed oxide PAni nanofiber thin films are successfully synthesized on silicon substrates by hydrothermal method and spin coating technique at room temperature with thickness of about 325 nm. The structural, surface morphological, optical and photoconductivity properties have been investigated. The XRD results showed that PAni films have crystalline nature, CuO and PAni/CuO nanostructure composites are monoclinic polycrystalline structure. The FESEM images of PAni clearly indicate that it has nanofiber-like structure, whereas the CuO film has spongelike shape. The surface morphology analysis of PAni/CuO composite shows that nanofiber caped with inorganic material which is CuO is a core-shell structure. Op
... Show MoreIn this paper, the time-history responses of a square plan two-story reinforced concrete prototype building, considering the elastic and inelastic behavior of the materials, were studied numerically. ABAQUS software was used in three-dimensional (3D) nonlinear dynamic analysis to predict the inelastic response of the buildings. Concrete Damage Plasticity Model (CDPM) has been used to model the inelastic behavior of the reinforced concrete building under seismic excitation. The input data included geometric information, material properties, and the ground motion. The building structure was designed only for gravity load according to ACI 318 with
... Show MoreThe aim of this paper is to present a method for solving third order ordinary differential equations with two point boundary condition , we propose two-point osculatory interpolation to construct polynomial solution. The original problem is concerned using two-points osculatory interpolation with the fit equal numbers of derivatives at the end points of an interval [0 , 1] . Also, many examples are presented to demonstrate the applicability, accuracy and efficiency of the method by compared with conventional method .