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 paper, the homotopy perturbation method (HPM) is presented for treating a linear system of second-kind mixed Volterra-Fredholm integral equations. The method is based on constructing the series whose summation is the solution of the considered system. Convergence of constructed series is discussed and its proof is given; also, the error estimation is obtained. Algorithm is suggested and applied on several examples and the results are computed by using MATLAB (R2015a). To show the accuracy of the results and the effectiveness of the method, the approximate solutions of some examples are compared with the exact solution by computing the absolute errors.
Photonic Crystal Fiber Interferometers (PCFIs) are widely used for sensing applications. This work presents the fabrication and the characterization of a relative humidity sensor based on a polymer-coated photonic crystal fiber that operates in a Mach- Zehnder Interferometer (MZI) transmission mode. The fabrication of the sensor involved splicing a short (1 cm) length of Photonic Crystal Fiber (PCF) between two single-mode fibers (SMF). It was then coated with a layer of agarose solution. Experimental results showed that a high humidity sensitivity of 29.37 pm/%RH was achieved within a measurement range of 27–95%RH. The sensor also showed good repeatability, small size, measurement accuracy and wide humidity range. The RH sensitivity o
... Show MoreThe present study is to investigate the possibility of using wastes in the form of scrap iron (ZVI) and/ or aluminum ZVAI for the detention and immobilization of the chromium ions in simulated wastewater. Different batch equilibrium parameters such as contact time (0-250) min, sorbent dose (2-8 g ZVI/100 mL and 0.2-1 g ZVAI/100 mL), initial pH (3-6), initial pollutant concentration of 50 mg/L, and speed of agitation (0-250) rpm were investigated. Maximum contaminant removal efficiency corresponding to (96 %) at 250 min contact time, 1g ZVAI/ 6g ZVI sorbent mass ratio, pH 5.5, pollutant concentration of 50 mg/L initially, and 250 rpm agitation speed were obtained.
The best isotherm model for the batch single Cr(III) uptake by ZVI
... Show MoreThis study describe the effect of temperature on the optical
properties of nickel(ii) phthalocyanine tetrasulfonic acid tetrasodium
salt (NiPcTs) organic thin films which are prepared by spin coating
on indium tin oxide (ITO-glass). The optical absorption spectra of
these thin films are measured. Present studies reveal that the optical
band gap energies of NiPcTs thin films are dependent on the
annealing temperatures. The optical band gap decreases with increase
in annealing temperature, then increased when the temperature rising
to 473K. To enhance the results of Uv-Vis measurements and get
more accurate values of optical energy gaps; the Photoluminescence
spectra of as-deposited and annealed NiPcTs thin fi
A fixed callus weight of 150 mg was induced from immature embryos of three bread wheat Triticum aestivum L. genotypes (Tamos 2, El-izz and Mutant 1) cultured on nutrient medium {MS) containing Polyethylene glycol (PEG-6000) supplemented with concentrations (0.0, 3.0, 6.0, 9.0 or 12.0%) to evaluate their tolerance to water stress. Cultures were incubated in darkness at temperature of 25?1 ?C. Callus fresh and dry weights were recorded and soluble Carbohydrate and the amino acid Proline concentrations were determined. Results showed that there were significant differences in studied parameters among bread wheat genotypes of which Tamos 2 was higher in callus average fresh and dry weights which gave 353.33 and 38.46 mg/cultured tube respecti
... Show MoreThe manganese doped zinc sulfide nanoparticles were synthesized by simple aqueous chemical reaction of manganese chloride, zinc acetate and thioacitamide in aqueous solution. Thioglycolic acid is used as capping agent for controlling the nanoparticle size. The main advantage of the ZnS:Mn nanoparticles of diameter ~ 2.73 nm is that the sample is prepared by using non-toxic precursors in a cost effective and eco-friendly way. The structural, morphological and chemical composition of the nanoparticles have been investigated by X-ray diffraction (XRD), Scanning Electron Microscopy (SEM) with energy dispersion spectroscopy (EDS) and Fourier transform infrared (FTIR) spectroscopy. The nanosize of the prepared nanoparticles was elucidated by Scan
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