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.
This work was conducted to study the extraction of eucalyptus oil from natural plants (Eucalyptus camaldulensis leaves) using water distillation method by Clevenger apparatus. The effects of main operating parameters were studied: time to reach equilibrium, temperature (70 to100°C), solvent to solid ratio (4:1 to 8:1 (v/w)), agitation speed (0 to 900 rpm), and particle size (0.5 to 2.5 cm) of the fresh leaves, to find the best processing conditions for achieving maximum oil yield. The results showed that the agitation speed of 900 rpm, temperature 100° C, with solvent to solid ratio 5:1 (v/w) of particle size 0.5 cm for 160 minute give the highest percentage of oil (46.25 wt.%). The extracted oil was examined by HPLC.
Epoxy resin has many chemical features and mechanical properties, but it has a small elongation at break, low impact strength and crack propagation resistance, i.e. it exhibits a brittle behavior. In the current study, the influence of adding kaolin with variable particle size on the mechanical properties (flexural modulus E, toughness Gc, fracture toughness Kc, hardness HB, and Wear rate WR) of epoxy resin was evaluated. Composites of epoxy with varying concentrations (0, 10, 20, 30, 40 weights %) of kaolin were prepared by hand-out method. The composites showed improved (E, Gc, Kc, HB, and WR) properties with the addition of filler. Also, similar results were observed with the decrease in particle size. In addition, in this study, mult
... Show MoreThe research discusses the mechanism for analyzing the salary scale in the public sector through an analysis of grades, their stages, occupants and their financial entitlements, and the extent to which the information obtained for their investment in strategic planning, conducting correction and treatment can be used. The salaries of the employees in them, whose number is (1117) employees, to be a field of research, as the salary structure in it for the year 2019 was analyzed by relying on a number of statistical tools in the analysis process, including the arithmetic circles, upper limits, minimum limits and percentage, and with
... Show MoreThis study focused on extracting the outer membrane nanovesicles (OMVs) from Escherichia coli BE2 (EC- OMVs) by ultracentrifugation, and the yield was 2.3mg/ml. This was followed by purification with gel filtration chromatography using Sephadex G-150, which was 2mg/ml. The morphology and size of purified EC-OMVs were confirmed by transmission electron microscopy (TEM) at 40-200 nm. The nature of functional groups in the vesicle vesicle was determined by Fourier transforms infrared spectroscopy (FT-IR) analysis. The antitumor activity of EC-OMVs was conducted in vitro by MTT assay in human ovarian (OV33) cancer cell line at 24,48 and 96hrs. The cytotoxicity test showed high susceptibility to the vesicles in ovarian compared to normal
... Show MoreThis study was focused on biotreatment of soil which polluted by petroleum compounds (Diesel) which caused serious environmental problems. One of the most effective and promising ways to treat diesel-contaminated soil is bioremediation. It is a choice that offers the potential to destroy harmful pollutants using biological activity.
Four bacterial strains were isolated from diesel contaminated soil samples. The isolates were identified by the Vitek 2 system, as Sphingomonas paucimobilis, Pentoae species, Staphylococcus aureus, and Enterobacter cloacae. The potential of biological surfactant production was tested using the Sigma 703D stand-alone tensiometer showed
... Show MoreThis Paper assesses the knowledge management system (KMS) requirements at Al-Ameed University concerning ISO 30401:2022. Specifically, the research aims to ascertain the degree to which international standards have been complied with and gaps that have been identified. A case study was conducted using field observations, interviews, and checklists to assess the institution's compliance with the KMS framework. The level of implementation and documentation of knowledge management processes was assessed using a seven-point scale. The findings reveal that Al-Ameed University has severe gaps in knowledge creation, sharing, and support for knowledge management in terms of strategic leadership. While certain elements like availability of r
... Show MoreBackground: Management of immature permanent teeth with necrotic pulp is considered challenging to the clinician. Regeneration of pulp tissue is a relatively new approach for management of these teeth that allow continuation of root maturation rather than formation of just a calcific barrier as in apexification. Method: 9 years-old girl with traumatized upper left central incisor. The clinical and radiographical examinations revealed uncomplicated crown fracture, tenderness to percussion, absence of response to cold vitality test. Diagnostic X-ray revealed open apex with periapical radiolucency. Revascularization was suggested to treat the tooth, starting with irrigation of canal with 5% NaOCl + 3% H2O2, followed by 2 weeks of triple antibi
... Show MoreIn recent years, the performance of Spatial Data Infrastructures for governments and companies is a task that has gained ample attention. Different categories of geospatial data such as digital maps, coordinates, web maps, aerial and satellite images, etc., are required to realize the geospatial data components of Spatial Data Infrastructures. In general, there are two distinct types of geospatial data sources exist over the Internet: formal and informal data sources. Despite the growth of informal geospatial data sources, the integration between different free sources is not being achieved effectively. The adoption of this task can be considered the main advantage of this research. This article addresses the research question of ho
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