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, split-plate airlift electrochemical reactor as an apparatus with new configuration for wastewater treatment was provided. Two aluminum plates were fixed inside the reactor and present two functions; first it works as split plates for internal loop generation of the airlift system (the zone between the two plates acts as riser while the other two zones act as downcomer) and second it works as two electrodes for electrocoagulation process. Simulated wastewater contaminated with zinc ions was used to test the performance of this apparatus for zinc removal by studying the effect of different experimental variables such as initial concentration of zinc (50-800 ppm), electrical current density (2.67-21.4 mA/cm2), init
... Show MoreBackground: Marginal adaptation is critical for long – term success of crown and bridge restoration. Computer aided design / computer aided manufacture (CAD/ CAM) system is gaining more importance in the fabrication of dental restoration. Objective: The aim of this study is to evaluate the effect of crystallization firing on the vertical marginal gap of IPS. emax CAD crowns which fabricated with two different CAD/CAM systems .Materials and Methods: Twenty IPS e.max CAD crowns were fabricated. We had two major groups (A, B) (10 crowns for each group) according to the CAD/CAM system being used: Group A: fabricated with Imes - Icore CAD/CAM system; Group B: fabricated with In Lab Sirona CAD/CAM system. Each group was subdivided into two s
... Show MoreIn the present study, a total of 272 freshwater fishes belonging to three species namely: Cyprinus carpio, Barbus xanthopterus and Aspius vorax, were collected from Euphrates river at Al-Haklania distrct, Al-Anbar province during the period from August 2008 till the end of July 2009, by using gill nets and cast nets. Fishes were survyed for intestinal parasitic worms. The investigation revealed the infectation of these fishes with four parasitic species: the digenetic trematode Aspidogaster limacoides from the intestine of C. carpio, B. xanthopterus and A. vorax, larval nematode Contracaecum spp. from the body cavity of C. carpio and the external surface of intestine of B
... Show MoreIn the present study, the effect of new cross-section fin geometries on overall thermal/fluid performance had been investigated. The cross-section included the base original geometry of (triangular, square, circular, and elliptical pin fins) by adding exterior extra fins along the sides of the origin fins. The present extra fins include rectangular extra fin of 2 mm (height) and 4 mm (width) and triangular extra fin of 2 mm (base) 4 mm (height). The use of entropy generation minimization method (EGM) allows the combined effect of thermal resistance and pressure drop to be assessed through the simultaneous interaction with the heat sink. A general dimensionless expression for the entropy generation rate is obtained by con
... Show MoreRelease of industrial effluents comprising dyes in water bodies is one of the foremost causes of water pollution. Therefore, the proper and proficient treatment of these dyes contaminated left-over material before their release is crucial. Herein, an eco-friendly biological macromolecule Gum-Acacia (GA) integrated Fe3O4 nanoparticles composite hydrogel was manufactured via co-precipitation technique for effective adsorption of Congo red (CR) dye existing in water bodies. The as-prepared magnetic GA/Fe3O4 composite hydrogel was characterized by FTIR, XRD, EDX, VSM, SEM, and BET techniques. These studies discovered the fruitful fabrication of biodegradable magnetic GA/Fe3O4 composite hydrogel possessing porous structure with large surface are
... Show MoreWe aimed to obtain magnesium/iron (Mg/Fe)-layered double hydroxides (LDHs) nanoparticles-immobilized on waste foundry sand-a byproduct of the metal casting industry. XRD and FT-IR tests were applied to characterize the prepared sorbent. The results revealed that a new peak reflected LDHs nanoparticles. In addition, SEM-EDS mapping confirmed that the coating process was appropriate. Sorption tests for the interaction of this sorbent with an aqueous solution contaminated with Congo red dye revealed the efficacy of this material where the maximum adsorption capacity reached approximately 9127.08 mg/g. The pseudo-first-order and pseudo-second-order kinetic models helped to describe the sorption measure
Acinetobacter baumannii (A. baumannii ) is considered a critical healthcare problem for patients in intensive care units due to its high ability to be multidrug-resistant to most commercially available antibiotics. The aim of this study is to develop a colorimetric assay to quantitatively detect the target DNA of A. baumannii based on unmodified gold nanoparticles (AuNPs) from different clinical samples (burns, surgical wounds, sputum, blood and urine). A total of thirty-six A. baumannii clinical isolates were collected from five Iraqi hospitals in Erbil and Mosul provinces within the period from September 2020 to January 2021. Bacterial isolation and biochemical identification of isolates
... Show MoreThis investigation aims to explore the potential of waterworks sludge (WS), low-cost byproduct of water treatment processes, as a sorbent for removing Congo Red (CR) dyes. This will be achieved by precipitating nano-sized (MgAl-LDH)-layered double hydroxide onto the surface of the sludge. The efficiency of utilizing MgAl-LDH to modify waterworks sludge (MWS) for use in permeable reactive barrier technology was confirmed through analysis with Fourier transform infrared and X-ray diffraction. The isotherm model was employed to elucidate the adsorption mechanisms involved in the process. Furthermore, the COMSOL model was utilized to establish a continuous testing model for the analysis of contaminant transport under diverse conditions.
... Show MoreThis investigation aims to explore the potential of waterworks sludge (WS), low-cost byproduct of water treatment processes, as a sorbent for removing Congo Red (CR) dyes. This will be achieved by precipitating nano-sized (MgAl-LDH)-layered double hydroxide onto the surface of the sludge. The efficiency of utilizing MgAl-LDH to modify waterworks sludge (MWS) for use in permeable reactive barrier technology was confirmed through analysis with Fourier transform infrared and X-ray diffraction. The isotherm model was employed to elucidate the adsorption mechanisms involved in the process. Furthermore, the COMSOL model was utilized to establish a continuous testing model for the analysis of contaminant transport under diverse conditions. A st
... Show MoreThis work investigates the impacts of eccentric-inclined load on ring footing performance resting on treated and untreated weak sandy soil, and due to the reduction in the footing carrying capacity due to the combinations of eccentrically-inclined load, the geogrid was used as reinforcement material. Ring radius ratio and reinforcement depth ratio parameters were investigated. Test outcomes showed that the carrying capacity of the footing decreases with the increment in the eccentric-inclined load and footing radius ratio. Furthermore, footing tilt and horizontal displacement increase with increasing the eccentricity and inclination angle, respectively. At the same time, the increment in the horizontal displacement due t
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