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.
For more than a decade, externally bonded carbon fiber reinforced polymer (CFRP) composites successfully utilized in retrofitting reinforced concrete structural elements. The function of CFRP reinforcement in increasing the ductility of reinforced concrete (RC) beam is essential in such members. Flexural and shear behaviors, ductility, and confinement were the main studied properties that used the CFRP as a strengthening material. However, limited attention has been paid to investigate the energy absorption of torsion strengthening of concrete members, especially two-span concrete beams. Hence, the target of this work is to investigate the effectiveness of CFRP-strengthening technique with regard to energy absorption of two-span RC
... Show MoreEarth’s climate changes rapidly due to the increases in human demands and rapid economic growth. These changes will affect the entire biosphere, mostly in negative ways. Predicting future changes will put us in a better position to minimize their catastrophic effects and to understand how humans can cope with the new changes beforehand. In this research, previous global climate data set observations from 1961-1990 have been used to predict the future climate change scenario for 2010-2039. The data were processed with Idrisi Andes software and the final Köppen-Geiger map was created with ArcGIS software. Based on Köppen climate classification, it was found that areas of Equator, Arid Steppes, and Snow will decrease by 3.9 %, 2.96%, an
... Show MoreBackground. After tooth extraction, alveolar bone resorption is inevitable. This clinical phenomenon challenges dental surgeons aiming to restore esthetic and function. Alveolar ridge preservation can be applied to minimize dimensional changes with a new socket grafting material, an autogenous dentin graft, produced by mechanically and chemically processing natural teeth. This study assessed the safety and efficacy of using autogenous dentin biomaterial in alveolar ridge preservation. Materials and Methods. Patients with nonrestorable maxillary anterior teeth bounded by natural sound teeth were included in this study. After a detailed clinical and tomographic examination, eligible participants were randomly allocated into two groups
... Show MoreIn this paper a prey - predator model with harvesting on predator species with infectious disease in prey population only has been proposed and analyzed. Further, in this model, Holling type-IV functional response for the predation of susceptible prey and Lotka-Volterra functional response for the predation of infected prey as well as linear incidence rate for describing the transition of disease are used. Our aim is to study the effect of harvesting and disease on the dynamics of this model.
The issue of increasing the range covered by a wireless sensor network with restricted sensors is addressed utilizing improved CS employing the PSO algorithm and opposition-based learning (ICS-PSO-OBL). At first, the iteration is carried out by updating the old solution dimension by dimension to achieve independent updating across the dimensions in the high-dimensional optimization problem. The PSO operator is then incorporated to lessen the preference random walk stage's imbalance between exploration and exploitation ability. Exceptional individuals are selected from the population using OBL to boost the chance of finding the optimal solution based on the fitness value. The ICS-PSO-OBL is used to maximize coverage in WSN by converting r
... Show MoreTillage tools are subject to friction and low-stress abrasive wear processes with the potential deterioration of the desired soil quality, loss of mechanical weed efficacy, and downtime for replacing worn tools. Limited experimental methods exist to quantify investigate the effect of wear-resistant coatings on shape parameters of soil-engaging tools. ASTM standard sand/rubber wheel abrasion and pin-on-disk tests are not able to simulate wear characteristics of the complex shape of the tillage tools. Even though the tribology of tillage tools can be realistic from field tests, tillage wear tests under field conditions are expensive and often challenging to generate repeatable engineeri
Many additives are used to improve the performance of cables in terms of increasing their flame retardancy, thermal stability, thermal conductivity, and other characteristics. Unfortunately, most of these additives contain heavy metals. Therefore, the main objective of this study is to introduce a material representing a new generation of environmentally friendly heavy metal-free stabilizers for cable grade poly(vinyl chloride) that can compete with traditional materials in terms of performance and distinctive properties. This unique additive is Oxydtron, a synthetic silicate or simply nanocement. The tests performed are rheological properties represented by a capillary rheometry analysis, limiting o
Mass transfer has been studied at rotating cylinder electrodes fabricated with spiral-wound woven-wire meshes using reduction of copper as a test reaction. The experimental data were correlated by an empirical expression between the Sherwood number and the Reynolds number, both regarding the hydraulic diameter as a characteristic length. It was found that the Sherwood number was dependent upon the Reynolds number to the power of 0.521. An enhancement factor was adopted to compare the efficiency of the new rotating cylinder electrode with previous three-dimensional rotating cylinder electrodes. The results showed that the new type has a mass-transfer enhancement factor 2.3 times higher than those obtained with smooth rotating cylinder electr
... Show MorePurpose: The research aims to estimate models representing phenomena that follow the logic of circular (angular) data, accounting for the 24-hour periodicity in measurement. Theoretical framework: The regression model is developed to account for the periodic nature of the circular scale, considering the periodicity in the dependent variable y, the explanatory variables x, or both. Design/methodology/approach: Two estimation methods were applied: a parametric model, represented by the Simple Circular Regression (SCR) model, and a nonparametric model, represented by the Nadaraya-Watson Circular Regression (NW) model. The analysis used real data from 50 patients at Al-Kindi Teaching Hospital in Baghdad. Findings: The Mean Circular Erro
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