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.
This paper performance for preparation and identification of six new complexes of a number of transition metals Cr (lII), Mn (I1), Fe (l), Co (II), Ni (I1), Cu (Il) with: N - (3,4,5-Trimethoxy phenyl-N - benzoyl Thiourea (TMPBT) as a bidentet ligand. The prepared complexes have been characterized, identified on the basis of elemental analysis (C.H.N), atomic absorption, molar conductivity, molar-ratio ,pH effect study, I. Rand UV spectra studies. The complexes have the structural formula ML2X3 for Cr (III), Fe (III), and ML2X2 for Mn (II), Ni (II), and MLX2 for Co (Il) , Cu (Il).
International news websites, including Russia Today, pay special attention to the media image of Afghan women, especially after the Taliban movement took control of Afghanistan. Therefore, it was necessary to know the image of the Afghan woman, the fate of the rights she acquired in recent years, and the transformations that affected her after the Taliban took control of the government, and studied them on international news sites, specifically Russia Today.
The researcher summarized the problem of this study in the following question: What is the media image of the Afghan woman on the Russia Today news site?
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Commercial graphite (CGT) powder was used as an adsorbent surface for cationic dye, Janus green (JG), from aqueous solutions. This study aims to highlight the practical significance of using inexpensive CGT as an efficient adsorbent for the removal of JG dye from industrial wastewater. CGT was characterized by Fourier transform infrared spectroscopy, scanning electron microscopy, and X-ray diffraction. The adsorption process was investigated by examining parameters like the weight of the adsorbent, contact time, and temperature. Pseudo-second-order kinetic (PSO), pseudo-first-order, and intraparticle diffusion were used for analyzing the kinetic data. JG dye's adsorption kinetics fit the PSO kinetic model well (R2= 0.999). Furthermo
... Show MoreA simple, environmental friendly and selective sample preparation technique employing porous membrane protected micro-solid phase extraction (μ-SPE) loaded with molecularly imprinted polymer (MIP) for the determination of ochratoxin A (OTA) is described. After the extraction, the analyte was desorbed using ultrasonication and was analyzed using high performance liquid chromatography. Under the optimized conditions, the detection limits of OTA for coffee, grape juice and urine were 0.06 ng g−1, 0.02 and 0.02 ng mL−1, respectively while the quantification limits were 0.19 ng g−1, 0.06 and 0.08 ng mL−1, respectively. The recoveries of OTA from coffee spiked at 1, 25 and 50 ng g−1, grape juice and urine samples at 1, 25 and 50 ng mL
... Show MoreBACKGROUND: Many genetic factors are known to be related to osteoporosis, and currently the role of the glucagon-like peptide-1 receptor (GLP-1R) gene in bone health has been studied intensively. Some variation of this gene, such as rs1042044 and rs6458093, are known to be linked to metabolic diseases and lower bone mineral density, however their specific contribution to osteoporosis remains largely unexplored. Therefore, this study was conducted to investigate the combined genotypic effect of rs1042044 and rs6458093 as a genetic risk factor for osteoporosis in postmenopausal Iraqi women.METHODS: Blood samples from 75 osteoporosis patients and 75 healthy controls, aged 45-85, were collected. DNA was extracted, and a region of GLP-1R
... Show MoreBackground: Pleomorphic adenoma is the most common benign salivary gland tumor and shows a pronounced morphological complexity and diversity; for this The immunoprofiles and clinical course of PA differed according to cellular differentiation. Therefore, it is important to assess potential biomarkers in diagnostic and therapeutic trials. This study evaluates the immunohistochemical expression of D2-40, VEGF and PCNA as markers of lymphangiogenesis, angiogenesis and proliferation of PA and their correlation with clinicpathological parameters and with each other. Materials and Methods: Twenty five formalin – fixed, paraffin – embedded tissue blocks were included in this study. After histopathological reassessment of haematoxylin & eosin
... Show MoreThe objective of this study is to evaluate the bacterial count and heavy metal concentration of river water on fish micronuclei. Fish and water samples are carried out in 1 May to 1 June 2013 from Tigris River. A total of fifty three fish sample are studied. The bacteriological quality of water showed that the total viable count is ranged from 150×103 to 352×103 cfu/ml and fecal coliform counts was 1250 cell/100ml during the study period. All the metals (Cu, Hg, Pb, and Zn) are within the normal limit, but Cd was slightly elevated in river water samples. The appearance of micronuclei in red blood cells of all fish species is detect , by recording a larger number of it, in ( Abu Alsomere , Hishne , Bannini Kaber al fam & Karkoor
... Show MoreThe issue of the other in the graphic design and specifically the advertising constitutes a cognitive study of the structure of the intellectual expansion in the cognitive and intellectual creative systems because of the implicit and declared embodiment it provides within the mechanisms of reading in the advertising design that appeared according to the other and through the embodiment of the textualism, the difference and the binary opposites is nothing but a reaction to the design thought and what constitutes of the manifestations of the other in advertising design. Based on the above, we review this study (Manifestations of the Other in Graphic Design) to clarify the topic through four chapters. The first chapter included the research
... Show MoreA study worthy of study and objective analysis of the relationship of formal synthesis and innovative effectiveness in the design of modern women's fabrics, which deals with the first chapter the problem of research based on the following questions: (What role of innovative thinking in the formal synthesis of women's clothing designs Modern)
The research objectives included the following:
1 - defines the concept of innovative thinking and its effectiveness in design
2 - Reveal the role of innovative thinking in the formal synthesis of the designs of modern women's fabrics
The theoretical framework which included the following parts:.
1 - Innovative thinkin
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