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 problem of water scarcity is becoming common in many parts of the world, to overcome part of this problem proper management of water and an efficient irrigation system are needed. Irrigation with a buried vertical ceramic pipe is known as a very effective in the management of irrigation water. The two- dimensional transient flow of water from a buried vertical ceramic pipe through homogenous porous media is simulated numerically using the HYDRUS/2D software. Different values of pipe lengths and hydraulic conductivity were selected. In addition, different values of initial volumetric soil water content were assumed in this simulation as initial conditions. Different value
... Show MoreIn this paper, we have extracted Silica from rice husk ash (RHA) by sodium hydroxide to produce sodium silicate. 3-(chloropropyl)triethoxysilane (CPTES) functionalized with sodium silicate via a sol-gel method in one pot synthesis to prepare RHACCl. Chloro group in compound RHACCl replacement in iodo group to prepere RHACI. The FT-IR clearly showed absorption band of C-I at 580 cm-1. Functionalized silica RHACI has high surface area (410 m2/g) and average pore diameter (3.8 nm) within mesoporous range. X-ray diffraction pattern showed that functionalized silica RHACI has amorphous phase .Thermogravemitric analysis (TGA) showed two decomposition stages and SEM morphology of RHACI showed that the particles have irregu
... Show MoreIndium oxide In2O3 thin films fabricated using thermal evaporation of indium metal in vacuum on a glass substrate at 25oC using array mask, after deposition the indium films have been subjected to thermal oxidation at temperature 400 °C for 1h. The results of prepared Indium oxide reveal the oxidation method as a strong effect on the morphology and optical properties of the samples as fabricated. The band gap (Eg) of In2O3 films at 400 °C is 2.7 eV. Then, SEM and XRD measurements are also used to investigate the morphology and structure of the indium oxide In2O3 thin films. The antimicrobial activity of indium oxide In2O3 thin films was assessed against gram-negative bacterium using inhibition zone of bacteria which improved higher ina
... Show MoreAlumina thin films have significant applications in the areas of optoelectronics, optics, electrical insulators, sensors and tribology. The novel aspect of this work is that the homogeneous alumina thin films were prepared in several stages to generate a plasma jet. In this paper, aluminium nanoparticles suspended in vinyl alcohol were prepared using exploding wire plasma. TEM analysis was used to determine the size and shape of particles in aluminium and vinyl alcohol suspensions; the TEM images showed that the particle size is 17.2 nm. Aluminium/poly vinyl alcohol (Al/PVA) thin films were prepared using this suspension on quartz substrate by plasma jet technique at room temperature with an argon gas flow rate of 1 L/min. The Al/PV
... Show MoreStatistical studies are reported in this article for an active galactic nuclei sample of different type of active galaxies Seyferts 1, Seyferts 2, and Quasars. These sources have been selected from a Catalogue for bright X-ray galaxies. The name of this index is ROSAT Bright Source Catalogue (RBSC) and the NRAO VLA Sky Survey (NVSS). In this research, multi-wavelength observational bands Radio at 1.4 GHz, Optical at 4400 A0, and X-ray at energy 0.1-2.4 KeV have been adopted in this study. The behavior of flux density ratios has been studied , with respect to the absolute magnitude . Furthermore, the Seyfert1 and Seyfert 2 objects are combined in one group and the QSOs are collectest in another group. Also, it has been found that t
... Show MoreStatistical studies are reported in this article for an active galactic nuclei sample of different type of active galaxies Seyferts 1, Seyferts 2, and Quasars. These sources have been selected from a Catalogue for bright X-ray galaxies. The name of this index is ROSAT Bright Source Catalogue (RBSC) and the NRAO VLA Sky Survey (NVSS). In this research, multi-wavelength observational bands Radio at 1.4 GHz, Optical at 4400 A0, and X-ray at energy 0.1-2.4 KeV have been adopted in this study. The behavior of flux density ratios has been studied , with respect to the absolute magnitude . Furthermore, the Seyfert1 and Seyfert 2 objects are combined in one group and the QSOs are collectest in another group. Also, it has been fo
... Show More2-hydrazinylbenzo[d]thiazole compound [1] is produced from reaction of 2-mercapto-benzothiazole with hydrazine hydride in ethanol. Compound [1] reacted with maleic anhydride in DMF to produce (Z)-4-(2-(benzo[d] thiazol-2yl) hydrazinyl)-4-oxobut-2-enoic acid [compound (2)]. While the treatment of compound [2] with the ammonium persulfate (NH4)2S2O8 (as the initiator) in order to produce compound [3], then compound [3] reacted with thionyl chloride in benzene to produce compound [4], finally compound [4] reaction with various drugs: cephalexin, amoxicillin, sulfamethizole, elecoxib obtained polymers [5–8]. The structure of synthesized compounds identified by spectral data: fourier transform infrared (FTIR) and proton nuclear magneti
... Show MoreNon-biodegradability of rubber tires contributes to pollution and fire hazards in the natural environment. In this study, the flexural behavior of the Rubberized Reactive Powder Concrete (RRPC) beams that contained various proportions and sizes of scrap tire rubber was investigated and compared to the flexural behavior of the regular RPC. Fresh properties, hardened properties, load-deflection relation, first crack load, ultimate load, and crack width are studied and analyzed. Mixes were made using micro steel fiber of the straight type, and they had an aspect ratio of 65. Thirteen beams were tested under two loading points (Repeated loading) with small-scale beams (1100 mm, 150 mm, 100 mm) size.
The fine aggregate
... Show MoreThis paper reports an experimental study of welding of dissimilar materials between transparent Polymethylmethacrylate (PMMA) and stainless steel 304 sheets using a pulsed mode Nd:YAG laser. The process was carried out for two cases; laser transmission joining (LTJ) and conduction joining (CJ). The former is achieved when the joint is irradiated from the polymer side and the latter when the joint is irradiated from the opposite side (metal side). The light and process parameters represented by the peak power (Pp), pulse duration (τ), pulse repetition rate (PRR), scanning speed (ν) and pulse shape have a significant effect on the joint strength (Fb), joint bead width (b), joint quality and appearance. The optimum parameters were determined
... Show More