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 work a model of a source generating truly random quadrature phase shift keying (QPSK) signal constellation required for quantum key distribution (QKD) system based on BB84 protocol using phase coding is implemented by using the software package OPTISYSTEM9. The randomness of the sequence generated is achieved by building an optical setup based on a weak laser source, beam splitters and single-photon avalanche photodiodes operating in Geiger mode. The random string obtained from the optical setup is used to generate the quadrature phase shift keying signal constellation required for phase coding in quantum key distribution system based on BB84 protocol with a bit rate of 2GHz/s.
Time-domain spectral matching commonly used to define seismic inputs to dynamic analysis in terms of acceleration time history compatible with a specific target response spectrum is used in this study to investigate the second-order geometric effect of P-delta on the seismic response of base-isolated high-rise buildings. A synthetic time series is generated by adjusting reference time series that consist of available readings from a past earthquake of the 1940 El Centro earthquake adopted as an initial time series. The superstructure of a 20-story base isolated building is represented by a 3-D finite element model using ETABS software. The results of the base isolated building show that base isolation technique significantly reduces inter-s
... Show MoreThis study was design to investigate the dimensional stability of heat-activated acrylic resin with different methods of flask cooling (15 minutes rapid cooling, one hour bench cooling, four hours delayed deflasking, and 24 hours delayed deflasking) at different time intervals (immediately, two days, seven days, 30 days) after deflasking. Heat-activated acrylic resin was used to prepare acrylic samples. Then, measurement of the distances where achieved between the centers of selected marks in the acrylic samples. They were measured at different time intervals for different methods of flask cooling. The results showed that the group samples of the four hours and 24 hours of delayed deflasking was insignificantly different from the control an
... Show MoreIn this work, an efficient energy management (EEM) approach is proposed to merge IoT technology to enhance electric smart meters by working together to satisfy the best result of the electricity customer's consumption. This proposed system is called an integrated Internet of things for electrical smart meter (2IOT-ESM) architecture. The electric smart meter (ESM) is the first and most important technique used to measure the active power, current, and energy consumption for the house’s loads. At the same time, the effectiveness of this work includes equipping ESM with an additional storage capacity that ensures that the measurements are not lost in the event of a failure or sudden outage in WiFi network. Then then these
... Show MoreIn this research, annealed nanostructured ZnO catalyst water putrefaction system was built using sun light and different wavelength lasers as stimulating light sources to enhance photocatalytic degradation activity of methylene blue (MB) dye as a model based on interfacial charges transfer. The structural, crystallite size, morphological, particle size, optical properties and degradation ability of annealed nanostructured ZnO were characterized by X-Ray Diffraction (XRD), Atomic Force Microscopy (AFM) and UV-VIS Spectrometer, respectively. XRD results demonstrated a pure crystalline hexagonal wurtzite with crystalline size equal to 23 nm. From AFM results, the average particle size was 79.25nm. All MB samples and MB with annealed nanostr
... Show MoreObjectives: The study aims at identifying the nurses’ knowledge about peritoneal dialysis complications, to
construct an education program for nurses in peritoneal dialysis units, to determine the effectiveness of the
education program upon the nurses' knowledge about complications of peritoneal dialysis, and to identify the
relationship between the nurses’ knowledge and their demographic characteristics of level of education and
years of experience.
Methodology: A quasi-experimentai study was carried out at the peritoneal dialysis units of Baghdad teaching
hospitals, from April 2004 to April 2006.
٨ purposive sample of (50) nurse was selected from Baghdad teaching hospitals. These nurses working at the
perit
The aim of this paper is introducing the concept of (ɱ,ɳ) strong full stability B-Algebra-module related to an ideal. Some properties of (ɱ,ɳ)- strong full stability B-Algebra-module related to an ideal have been studied and another characterizations have been given. The relationship of (ɱ,ɳ) strong full stability B-Algebra-module related to an ideal that states, a B- -module Ӽ is (ɱ,ɳ)- strong full stability B-Algebra-module related to an ideal , if and only if for any two ɱ-element sub-sets and of Ӽɳ, if , for each j = 1, …, ɱ, i = 1,…, ɳ and implies Ạɳ( ) Ạɳ( have been proved..
In this work, the detection of zinc (Zn) ions that cause water pollution is studied using the CSNPs- Linker-alkaloids compound that was prepared by linking extracted alkaloids from Iraqi Catharanthus roseus plant with Chitosan nanoparticles (CSNPs) using maleic anhydride. This compound is characterized by an X-ray diffractometer (XRD) which shows that it has an orthorhombic structure with crystallite size in the nano dimension. Zeta Potential results show that the CSNPs-Linker-alkaloids carried a positive charge of 54.4 mV, which means it possesses high stability. The Fourier transform infrared spectroscopy (FTIR) shows a new distinct band at 1708.93 cm-1 due to C=O esterification. Scanning electron microscope (SEM) image
... Show MoreThis study investigated the bioethanol production from green algae Chlorella vulgaris depending on its carbohydrate-enriched biomass. Four different phosphorous concentrations were employed to stimulate bioethanol production from Chlorella vulgaris. The impact of various phosphorous values on Chlorella vulgaris growth rate as well as primary product (carbohydrate) were evaluated. High performance liquid chromatography was utilized in this work. The stationary phase was identified as day 14, 12, 10 and 6 in treatments 6, 4, 2 and g/L, respectively. The findings suggest that the treatment without phosphorous addition had the highest record of carbohydrate content (22.64% dry weight) as well as the highest bioethanol yield (20.66% dry weight).
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