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.
Moringa oleifera L. and red pomegranate extracts have been reported to inhibit gram-positive facultative anaerobe growth and inhibit the formation of biofilm on tooth surfaces. The current study aimed to assess the antibacterial effect of M. oleifera L. and red pomegranate extracts and their combinations against Porphyromonas gingivalis. The antimicrobial sensitivity, minimum inhibition concentrations (MIC), and minimum bactericidal concentrations after treatment with the aqueous extracts of M. oleifera L. and red pomegranate as well as their combination against clinically isolated P. gingivalis were determined using agar well diffusion and two-fold serial dilution. The anti-biofilm activity of the extracts and their combination was evaluat
... Show MoreWireless sensor networks (WSNs) represent one of the key technologies in internet of things (IoTs) networks. Since WSNs have finite energy sources, there is ongoing research work to develop new strategies for minimizing power consumption or enhancing traditional techniques. In this paper, a novel Gaussian mixture models (GMMs) algorithm is proposed for mobile wireless sensor networks (MWSNs) for energy saving. Performance evaluation of the clustering process with the GMM algorithm shows a remarkable energy saving in the network of up to 92%. In addition, a comparison with another clustering strategy that uses the K-means algorithm has been made, and the developed method has outperformed K-means with superior performance, saving ener
... Show MoreBackground: The Infraorbital foramen is an anatomical structure with an important location in the maxilla, position of foramen in maxillofacial area is necessary in clinical situation requiring regional nerve blocks that are performed in children undergoing facial surgeries to avoid injury to corresponding nerve. The aim of study was to determine the position of the Infraorbital foramen and to correlate Infraorbital foramen position with age and gender using computed tomography. Subjects, Materials, and Methods: The sample consist of prospective study for 50 Iraqi subjects (21 male and 29 female) with age ranged from (5-17) years. The examination was performed on Multi – Slice Spiral Tomography scanner in Al-Karakh General Hospital. Using
... Show MoreIn 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 MoreBackground: Colorectal cancer (CRC) is a major killer, and nonalcoholic fatty liver disease (NAFLD) affects almost one-quarter of the global population. The aim of the study is to Investigate the correlation between nonalcoholic fatty liver disease (NAFLD) and an increased risk of colorectal cancer (CRC), as well as the relationship between liver function enzymes and specific serum biomarkers in CRC patients with NAFLD. Methods: A case-control study involving 60 participants was conducted from February to August 2022. The patients with colon cancer were examined at Baghdad Medical City's Al-Amal Hospital for Radiation and Nuclear Medicine and Oncology Teaching Hospital, and blood samples were taken. Thirty patients with NAFLD who ha
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