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 paper identifies and describes the textual densities of ideational metaphors through the application of GM theory (Halliday, 1994) to the textual analysis of two twentieth century English short stories: one American (The Mansion (1910-11), by Henry Jackson van Dyke Jr.), and one British (Home (1951), by William Somerset Maugham). One aim is to get at textually verifiable statistical evidence that attests to the observed dominance of GM nominalization in academic and scientific texts, rather than to fiction (e.g. Halliday and Martin (1993). Another aim is to explore any significant differentiation in GM’s us by the two short- story writers. The research has been carried out by identifying, describing, and statistically analysi
... Show MoreAntibacterial substances belong to a group of compounds that attack dangerous microorganisms. Therefore, killing bacteria or reducing their metabolic activity will lessen their adverse effects on a biological system. They originated from either synthetic materials, microbes, or mold. Many of these medications treat the gram-negative bacteria from the critical precedence group, such as pseudomonas, carbapenem-resistant acinetobacter, and enterobacterales. This study aims to investigate the simultaneous analysis of specific antibacterial spectrophotometrically. The WHO maintains this list of priority infections with antibiotic resistance. Drug combinations in single dosage forms are becoming increasingly popular in the pharmaceutical industry
... Show MorePumping a BBO crystal by a violet diode laser with a wavelength of (405 nm) output power of (24 mW) and a line width of (3nm) was employed to generate entangled photons with a wavelength of 810 nm by achieving type II phase matching conditions.The coincidence count rate obtained in this experiment was in the range of (18000) counts/s. Two BBO crystals with different thicknesses of (4 mm and 2 mm) were tested, where maximum count rates of about (18000) counts/s was obtained with a (5*5*2) mm BBO crystal where the short coherence time for the pumping source was tolerated by using shorter BBO crystals. Also, the effect of compensating crystal on the walk-off effect was studied. The coincidence count rates were increased by using these crystal
... Show More(28)Bacterial local isolates of Bacillus sp. were obtained from soil samples. Isolates were tested for thermostable alpha- amylase production on solid media; fifteen isolates were able to develop clear zone around the bacterial growth after floating the plates with iodine reagent (Lugol's solution). There were further tested in submerged culture which led to selection of Bacillus sp. H14since it was the most efficient .Microbial and biochemical tests showed that the local isolate Bacillus sp.H14was refered to the species B.licheniformis that signed as H14 was refered to the species B.licheniformis H14 .,To get ahigher yield of alpha – amylase(48.70unit/mg protein) production from the local isolate B.licheniformis H14 . This study used
... Show MoreThe manuscript should contain an abstract. The abstract should be self-contained and citation-free and should not exceed 200 words. The abstract should state the purpose, approach, results and conclusions of the work. The author should assume that the reader has some knowledge of the subject but has not read the paper. Thus, the abstract should be intelligible and complete in it-self (no numerical references); it should not cite figures, tables, or sections of the paper. The abstract should be written using third person instead of first perso The fast microwave assisted pyrolysis (FMWAP) of water hyacinth (WH) for biochar production is investigated. Taguchi’s method was used to optimize FMWAP parameters. The effects of microwave
... Show MoreThe current work discusses the removal of brilliant dyes. These dyes were Brilliant Cresyl Blue (BCB) and Brilliant Green (BG) by the use of poly acrylic acid hydrogel beads (PAA). We examined the adsorption isotherms and found that the factors preferring it are temperature and salt, shaking effects, wet PAA, (BCB) and (BG) follows Freundlich equation more than other equations. Based on the results, there is a positive correlation between adsorption of dyes (BCB and BG) and temperature (Endothermic process). We calculated the thermodynamic functions (ΔG, ΔS, and ΔH). The ion strength effects on the adsorptions at (20 °C) increased adsorption if the salt concentrations is high. We treated the kinetics outcomes based on Lagergren Equation
... Show MoreZerumbone (ZER), a natural compound has been extracted from Zingiber zerumbet with known pharmacological activities. The aim was to determine the anti-human Burkitt’s lymphoma (Raji) cell effect of ZER. The 3-(4,5-dimethylthiazol-2-yl)-2,5,-diphenyltetrazolium bromide (MTT) assay was used to determine cytotoxic effect while the Annexin-V-fluorescein isothiocyanate/propidium iodide-PI flow cytometric assays was used to determine apoptotic effect of ZER on the human Burkitt’s lymphoma (Raji) cell (ATCC CCL-86) cell line. The expressions of Bax, Bcl-2, and c-Myc genes were determined via real-time PCR. ZER suppressed the proliferation of Raji cells with a 48 h IC50 value of 5.1 μg/mL. Treated Raji cells also underwen
... Show MoreBiosorption of cadmium ions from simulated wastewater using rice husk was studied with initial concentration of 25 mg/l. Equilibrium isotherm was studied using Langmuir, Freundlich, BET and Timken models. The results show that the Freundlich isotherm is the best fit model to describe this process with high determination coefficient equals to 0.983. There was a good compliance between the experimental and theoretical results. Highest removal efficiency 97% was obtained at 2.5g of adsorbent, pH 6 and contact time 100 min.
The possibility of using zero-valent iron as permeable reactive barrier in removing lead from a contaminated groundwater was investigated. In the batch tests, the effects of many parameters such as contact time between adsorbate and adsorbent (0-240 min), initial pH of the solution (4-8), sorbent dosage (1-12 g/100 mL), initial metal concentration (50-250 mg/L), and agitation speed
(0-250 rpm) were studied. The results proved that the best values of these parameters achieve the maximum removal efficiency of Pb+2 (=97%) were 2 hr, 5, 5 g/100 mL, 50 mg/L and 200 rpm respectively. The sorption data of Pb+2 ions on the zero-valent iron have been performed well by Langmuir isotherm model in compared with Freundlich model under the studied