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.
An innovative desalination method called electrosorption or capacitive deionization (CDI) has significant benefits for wastewater treatment. This process is performed by using a carbon fiber electrode as a working electrode to remove hexavalent chromium ions from an aqueous solution. The pH, NaCl concentration, and cell voltage were optimized using the Box-Behnken experimental design (BDD) in response surface methodology (RSM) to study the effects and interactions of selected variables. To attain the relationship between the process variables and chromium removal, the experimental data were subjected to an analysis of variance and fitted with a quadratic model. The optimum conditions to remove Cr(VI) ions were: pH of 2, a cell voltage of 4.
... Show MoreThis research sheds light on the morphological structure of nouns and verbs in the novel "ASTONISHMENT" by the novelist Aharon Applefield by analysing selected models from the novel in a morphological analysis in order to identify the most important morphological features of this structure according to a statistical analytical approach.
The morphological structure is the main pillar of the linguistic structure of the literary text. Morphology is the science that studies the word, by which its structure and original letters are known, and the change that has occurred to it. The aesthetics of the fictional text is reflected in this structure, through which the writer conveys his ideas and narrations to the reader. The research
... Show MoreIn this study the simple pullout concrete cylinder specimen reinforced by a single steel bar was analyzed for bond-slip behavior. Three-dimension nonlinear finite element model using ANSYS program was employed to study the behavior of bond between concrete and plain steel reinforcement. The ANSYS model includes eight-noded isoperimetric brick element (SOLID65) to model the concrete cylinder while the steel reinforcing bar was modeled as a truss member (LINK8). Interface element (CONTAC52) was used in this analysis to model the bond between concrete and steel bar. Material nonlinearity due to cracking and/or crushing of concrete, and yielding of the steel reinforcing bar were taken into consideration during the analysis. The accuracy of this
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Cutting forces are important factors for determining machine serviceability and product quality. Factors such as speed feed, depth of cut and tool noise radius affect on surface roughness and cutting forces in turning operation. The artificial neural network model was used to predict cutting forces with related to inputs including cutting speed (m/min), feed rate (mm/rev), depth of cut (mm) and work piece hardness (Map). The outputs of the ANN model are the machined cutting force parameters, the neural network showed that all (outputs) of all components of the processing force cutting force FT (N), feed force FA (N) and radial force FR (N) perfect accordance with the experimental data. Twenty-five samp
... Show MoreIn this study the simple pullout concrete cylinder specimen reinforced by a single steel bar was analyzed for bond-slip behavior. Three-dimension nonlinear finite element model using ANSYS program was employed to study the behavior of bond between concrete and plain steel reinforcement. The ANSYS model includes eight-noded isoperimetric brick element (SOLID65) to model the concrete cylinder while the steel reinforcing bar was modeled as a truss member (LINK8). Interface element (CONTAC52) was used in this analysis to model the bond between concrete and steel bar. Material nonlinearity due to cracking and/or crushing of concrete, and yielding of the steel reinforcing bar were taken into consideration during the analysis. The accuracy of t
... Show MoreIn the literature, several correlations have been proposed for hold-up prediction in rotating disk contactor. However,
these correlations fail to predict hold-up over wide range of conditions. Based on a databank of around 611
measurements collected from the open literature, a correlation for hold up was derived using Artificial Neiral Network
(ANN) modeling. The dispersed phase hold up was found to be a function of six parameters: N, vc , vd , Dr , c d m / m ,
s . Statistical analysis showed that the proposed correlation has an Average Absolute Relative Error (AARE) of 6.52%
and Standard Deviation (SD) 9.21%. A comparison with selected correlations in the literature showed that the
developed ANN correlation noticeably
In the present work, radon gas concentrations in different surface soil samples in Baghdad governorate were measured using RAD-7 detector. The results have been shown that, the Radon gas concentrations ranged between (41.67±1.78Bq/m3), to (185.67±4.22Bq/m3), a map showing the distribution of the concentration of radon in selected areas was defined to identify areas with high pollution level. The reason for the high concentration of radon is that these surface soil samples are taken from agricultural areas. It is also known that fertilizers contain uranium levels as well as areas bombed in wars in the country. It is worth noting that all radon concentrations in Baghdad governorate are below the recommended minimum of 200-300Bq/m3) (Inte
... Show MoreAdherence to cardiac medications makes a significant contribution to avoidance of morbidity and premature mortality in patients with cardiovascular disease. This quantitative study used cross‐sectional survey design to evaluate medication adherence and contributing factors among patients with cardiovascular disease, comparing patients who were admitted to a cardiac ward (