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.
The Geological modeling has been constructed by using Petrel E&P software to incorporate data, for improved Three-dimensional models of porosity model, water saturation, permeability estimated from core data, well log interpretation, and fault analysis modeling.
Three-dimensional geological models attributed with physical properties constructed from primary geological data. The reservoir contains a huge hydrocarbon accumulation, a unique geological model characterization with faults, high heterogeneity, and a very complex field in nature.
The results of this study show that the Three-dimensional geological model of Khasib reservoir, to build the reservoir model starting with evaluation of reservoir to interpretation o
... Show MoreLandforms on the earth surface are so expensive to map or monitor. Remote Sensing observations from space platforms provide a synoptic view of terrain on images. Satellite multispectral data have an advantage in that the image data in various bands can be subjected to digital enhancement techniques for highlighting contrasts in objects for improving image interpretability. Geomorphological mapping involves the partitioning of the terrain into conceptual spatial entities based upon criteria. This paper illustrates how geomorphometry and mapping approaches can be used to produce geomorphological information related to the land surface, landforms and geomorphic systems. Remote Sensing application at Razzaza–Habbaria area southwest of Razz
... Show MoreThis paper investigated the treatment of textile wastewater polluted with aniline blue (AB) by electrocoagulation process using stainless steel mesh electrodes with a horizontal arrangement. The experimental design involved the application of the response surface methodology (RSM) to find the mathematical model, by adjusting the current density (4-20 mA/cm2), distance between electrodes (0.5-3 cm), salt concentration (50-600 mg/l), initial dye concentration (50-250 mg/l), pH value (2-12 ) and experimental time (5-20 min). The results showed that time is the most important parameter affecting the performance of the electrocoagulation system. Maximum removal efficiency (96 %) was obtained at a current density of 20 mA/cm2, distance be
... 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 (
Machine Learning (ML) algorithms are increasingly being utilized in the medical field to manage and diagnose diseases, leading to improved patient treatment and disease management. Several recent studies have found that Covid-19 patients have a higher incidence of blood clots, and understanding the pathological pathways that lead to blood clot formation (thrombogenesis) is critical. Current methods of reporting thrombogenesis-related fluid dynamic metrics for patient-specific anatomies are based on computational fluid dynamics (CFD) analysis, which can take weeks to months for a single patient. In this paper, we propose a ML-based method for rapid thrombogenesis prediction in the carotid artery of Covid-19 patients. Our proposed system aims
... Show MoreSewer sediment deposition is an important aspect as it relates to several operational and environmental problems. It concerns municipalities as it affects the sewer system and contributes to sewer failure which has a catastrophic effect if happened in trunks or interceptors. Sewer rehabilitation is a costly process and complex in terms of choosing the method of rehabilitation and individual sewers to be rehabilitated. For such a complex process, inspection techniques assist in the decision-making process; though, it may add to the total expenditure of the project as it requires special tools and trained personnel. For developing countries, Inspection could prohibit the rehabilitation proceeds. In this study, the researchers propos
... Show MoreHigh-volume traffic with ultra-heavy axle loads combined with extremely hot weather conditions increases the propagation of rutting in flexible pavement road networks. Several studies suggested using nanomaterials in asphalt modification to delay the deterioration of asphalt pavement. The current work aims to improve the resistance of hot mix asphalt (HMA) to rutting by incorporating Nano Silica (NS) in specific concentrations. NS was blended into asphalt mixtures in concentrations of 2, 4, and 6% by weight of the binder. The behavior of asphalt mixtures subjected to aging was investigated at different stages (short-term and long-term aging). The performance characteristics of the asphalt mixtures were evaluated using the Marshall s
... Show MoreInvestigating the human mobility patterns is a highly interesting field in the 21th century, and it takes vast attention from multi-disciplinary scientists in physics, economic, social, computer, engineering…etc. depending on the concept that relates between human mobility patterns and their communications. Hence, the necessity for a rich repository of data has emerged. Therefore, the most powerful solution is the usage of GSM network data, which gives millions of Call Details Records gained from urban regions. However, the available data still have shortcomings, because it gives only the indication of spatio-temporal data at only the moment of mobile communication activities. In th