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, we established a mathematical model of an SI1I2R epidemic disease with saturated incidence and general recovery functions of the first disease I1. Considering the basic reproduction number, we obtained conditions for both disease-free and co-existing cases. The equilibrium points local stability is verified by using the Routh-Hurwitz criterion, while for the global stability, we used a suitable Lyapunov function to analyze the endemic spread of the positive equilibrium point. Moreover, we carried out the local bifurcation around both equilibrium points (disease-free and co-existing), where we obtained that the disease-free equilibrium point undergoes a transcritical bifurcation. We conduct numerical simulations that suppo
... Show MoreThe research problem is represented in the weakness of reliance on the role of some motor abilities (flexibility, balance and compatibility) in biomechanical indicators and the performance of a large number of gymnastics skills, including the skill of the human wheel, in addition to the lack of reliance on the use of video imaging of the skill in order to analyze its path and identify its weaknesses. The research aimed to identify the relationship between motor abilities, biomechanical indicators and the degree of performance of the skill of the human wheel, and the descriptive method was used on its own, chosen in an intentional method, consisting of (10) students from the third stage in the Department of Physical Education and Sp
... Show MoreIn this study, derivatives of polyvinyl alcohol (PVA) grafted with phthalic anhydride (PhA) and dyes were prepared to produce polymeric materials of PVA-g-PhA, PVA-g-PhA-anthocyanin, PVA-g-PhA-bromophenol blue, and PVA-g-PhAthymol blue. The materials were characterised by FTIR and 1 H NMR spectroscopies. The crystallinity of the polymers was evaluated with powder X-ray difraction, and the thermal stability by thermogravimetric analysis (TGA). The synthetic procedure for the polymeric materials entailed the formation of esters. The FTIR spectra of the polymers confrmed their formation since the ester carbonyl group stretch was observed at approximately 1691–1716 cm−1 in each material. NMR spectroscopy confrmed the addition of t
... Show MoreThe aim of the current research is to study the effect of adding green tea to the edible film prepared from the whey protein isolate on the effectiveness of microorganisms and evaluating the of antimicrobial effectiveness of these films on Iraqi soft cheese packaging during the nine days of storage as an alternative to commercial packaging. At the beginning of the study, the minimum inhibitory concentration was measured by calculate the diameter of the zone of inhibition on growth of the bacteria and it's included the group of Gram negative bacteria (Escherichia coli, Salmonella spp, Pseudomonas Aeruginosa) and the group of Gram positive bacteria (Staphylococcus Aureus, Bacillus spp) and a yeast (Candida Albican). Where the diameter of t
... Show MoreKlebsiella pneumoniae are Gram-negative which cause many diseases such as urinary tract infections, respiratory tract infections and septicemia. Inulinase is an enzyme used in food manufacture and pharmaceuticals. Inulinase is used in decreasing lipid ratio and, cholesterol in blood and considered as a prebiotic factor inside intestine. Many microorganisms can produce inulinase, such as yeast, fungi and bacteria; among such bacteria: Bacillus spp., Arthrobacter spp., and Pseudomonas spp. but there are no studies about inulinase production by K. pneumoniae have been reported. So the current study aims at investing the ability of producing and purification inulinase by K. pneumoniae. Method: K. pneumoniae were isolated from many hospitals and
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In this study, optical fibers were designed and implemented as a chemical sensor based on surface plasmon resonance (SPR) to estimate the age of the oil used in electrical transformers. The study depends on the refractive indices of the oil. The sensor was created by embedding the center portion of the optical fiber in a resin block, followed by polishing, and tapering to create the optical fiber sensor. The tapering time was 50 min. The multi-mode optical fiber was coated with 60 nm thickness gold metal. The deposition length was 4 cm. The sensor's resonance wavelength was 415 nm. The primary sensor parameters were calculated, including sensitivity (6.25), signal-to-noise ratio (2.38), figure of merit (4.88), and accuracy (3.2)
... Show MoreIn this work, a Photonic Crystal Fiber (PCF) sensor based on the Surface Plasmon Resonance (SPR) technology was proposed. A thin layer of gold (Au) was deposited on a D-shaped Photonic Crystal Fiber (PCF), which was coated with plasmonic chemically stable gold material with a thickness of 40nm. The performance parameters like sensitivity including wavelength sensitivity and amplitude sensitivity and resolution were evaluated by simulation using COMSOL software. The proposed sensor was created by using the finite element approach, it is numerically examined. The results show that the surface of D-shaped Photonic Crystal Fiber coated with Au behaves as a sensor to detect the refractive index (IR) of toxic metal ions. The impacts of the str
... Show MoreThis study included isolation of some active materials from Curcuma longa such as tannins, saponins and volatile oils with percentage of 59%, 31%, and 9% respectively. Also the study included the determination of minerals in Curcuma longa such as " Na, Ca and K" using Flame photometer. The concentrations of these minerals were (14 ppm),(10 ppm) and )76 ppm) respectively. The anti-bacterial activity study was performed for the active materials isolated from Curcuma longa against two genus of pathogenic bacteria, Escherichia Coli and Staphylococcus aurous by using agar-well diffusion method. It appeared from this study that all of the extraction have inhibitory effect on bacteria was used. The inhibition zone diameter varies with
... Show MoreThe current research studies the digital techniques in order to identify the treatments with graphic techniques for the theatrical scene, which includes a number of programs and treatment tools with digital technique to identify the visual and aesthetic dimensions and outputs achieved in the design of the theatrical scene in addition to the options, that they provide in the design of a system of hypotheses for the theatrical world, In order to be an experimental mediator in achieving the creative hypothesis, which limited the research with a pivotal objective which is: identifying the digital techniques employed in the graphic digital design for the scene in the theatrical show. The research lies in its objective limits stated in the met
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