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 work, pure and Ag-doped nickel oxide (NiO) thin films were deposited on glass substrates with different dopant concentrations (0.1, 0.2, 0.3 and 0.4 wt.%) by pulsed-laser deposition (PLD) technique at room temperature. These films were annealed at temperature of 450 °C. The structural and optical properties of the prepared thin films were studied. It was found that annealing process has lead to increase the transmittance of the deposited films. Also, the transmittance was found to increase with doping concentration of silver in the deposited NiO films. The optical energy gap was decreased from 3.5 to 3.2 eV as the doping concentration was increased to 0.4 %.
3D models delivered from digital photogrammetric techniques have massively increased and developed to meet the requirements of many applications. The reliability of these models is basically dependent on the data processing cycle and the adopted tool solution in addition to data quality. Agisoft PhotoScan is a professional image-based 3D modelling software, which seeks to create orderly, precise n 3D content from fixed images. It works with arbitrary images those qualified in both controlled and uncontrolled conditions. Following the recommendations of many users all around the globe, Agisoft PhotoScan, has become an important source to generate precise 3D data for different applications. How reliable is this data for accurate 3D mo
... Show MoreIn this study, an experimental investigation had conducted for six high strength laced reinforced concrete one-way slabs to discover the behavior of laced structural members after being exposed to fire flame (high temperature). Self-compacted concrete (SCC) had used to achieve easy casting and high strength concrete. All the adopted specimens were identical in their compressive strength of ( , geometric layout 2000 750 150 mm and reinforcement specifics except those of lacing steel content, three ratios of laced steel reinforcement of (0.0021, 0.0040 and 0.0060) were adopted. Three specimens were fired with a steady state temperature of for two hours duration and then after the specimens were cooled suddenly by spraying water. The
... Show MoreA system was used to detect injuries in plant leaves by combining machine learning and the principles of image processing. A small agricultural robot was implemented for fine spraying by identifying infected leaves using image processing technology with four different forward speeds (35, 46, 63 and 80 cm/s). The results revealed that increasing the speed of the agricultural robot led to a decrease in the mount of supplements spraying and a detection percentage of infected plants. They also revealed a decrease in the percentage of supplements spraying by 46.89, 52.94, 63.07 and 76% with different forward speeds compared to the traditional method.
In the era of the digital economy, public organizations need to consolidation the capabilities of entrepreneurial alertness to reduce the risks of sudden transformations and changes, and to find effective mechanisms to discover and invest in environmental opportunities proactively, as this concern has become a knowledge gap in public sector institutions, the current research aims to identify the role of digital competence in influencing on entrepreneurial alertness in the Central Bank of Iraq (CBI), the descriptive analytical approach was used as a research method to describe and analyze the main research variables. digital competence as an explanatory variable includes three dimensions: digital infrastructure, digital integration, and d
... Show MoreThe research aims to identify the academic problems of family counseling diploma students at Saudi Universities. In addition, to identify the differences in these problems according to gender, marital status, place of study, academic specialization, and GPA. The sample consisted of (491) students. The researcher has used one questionnaire for academic problems prepared by the researcher. The research revealed the following results: There were academic problems among family counseling diploma students at Saudi Universities, the most problems were related to the systems and administrations of the university, then the field training, the buildings, classrooms and campus facilities, then the academic courses, after that the exams, then
... Show MoreExperimental work was carried out to investigate the effect of fire flame (high temperature) on specimens of one way slabs using Self Compacted Concrete (SCC). By using furnace manufactured for this purpose, twenty one reinforced concrete slab specimens were exposed to direct fire flame. All of specimens have the same dimensions. The slab specimens were cooled in two types, gradually by left them in the air and suddenly by using water. After that the specimens were tested under two point loads, to study, the effect of
different: temperature levels (300ºC, 500ºC and 700ºC), and cooling rate (gradually and sudden cooling conditions) on the concrete compressive strength, modulus of rupture, flexural strength and the behavior of reinf
Background: One way to target polypharmacy and inappropriate medication in hemodialysis (HD) patients is with medication deprescribing. Objective: To assess the impact of implementing a pharmacist-led deprescribing program on medication adherence among HD patients. Method: A prospective interventional, one-group pretest-posttest-only design study was conducted at a hemodialysis center in Wasit Governorate, Iraq. Medication reconciliation followed by medication review based on the deprescribing program was done for all eligible patients, and the patients were monitored for three months for any possible complications. Results: Two hundred and seventy patients were screened for eligibility. Only one hundred and eighteen were enrolled i
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