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.
Consider a simple graph on vertices and edges together with a total labeling . Then ρ is called total edge irregular labeling if there exists a one-to-one correspondence, say defined by for all where Also, the value is said to be the edge weight of . The total edge irregularity strength of the graph G is indicated by and is the least for which G admits edge irregular h-labeling. In this article, for some common graph families are examined. In addition, an open problem is solved affirmatively.
A computational investigation is carried out to describe the behaviour of reflected electrons upon a charged insulator sample and producing mirror effect images. A theoretical expression for the scanning electron path equation is derived concerning Rutherford scattering and some electrostatic aspects. The importance of the derived formula come from its correlation among some of the most important parameters that controls the mirror effect phenomena. These parameters, in fact, are the trapped charges, incident angle and the scanning potential which investigated by considering its influences on the incident electrons. A pervious experimental operation requirements are adopted for operating the introduced expression. However, the obtained r
... Show MorePumping a BBO crystal by a violet diode laser with a wavelength of (405 nm) output power of (24 mW) and a line width of (3nm) was employed to generate entangled photons with a wavelength of 810 nm by achieving type II phase matching conditions.The coincidence count rate obtained in this experiment was in the range of (18000) counts/s. Two BBO crystals with different thicknesses of (4 mm and 2 mm) were tested, where maximum count rates of about (18000) counts/s was obtained with a (5*5*2) mm BBO crystal where the short coherence time for the pumping source was tolerated by using shorter BBO crystals. Also, the effect of compensating crystal on the walk-off effect was studied. The coincidence count rates were increased by using these crystal
... Show MoreThrough his female characters, Walt Disney was able to reflect the
development of the general outlook upon women in the Western world over a period
of sixty years.
This paper sheds light in how the cartoon characters changed in their reaction
to problems and means of solving them from the 30s through to the 90s of the
previous century. The main characters will be seen according to the films’ dates of
production and release.
Background: ?-L-Fucose is a methyl pentose sugar similar to L-galactose except for the loss of alcohol group on carbon number 6. The objective of this study is to evaluate the biochemical and antioxidant effect of intracrevicular injection of fucose into rabbits periodontium, throughout measuring the levels of total protein (TP), total fucose (TF), protein bound fucose PBF) , Malondialdehyde (MDA) , and vitamin C in sera of fucose injected rabbit groups. ) Materials and Methods: The existing study was carried out on 55 male rabbits and were divided randomly into three groups ; first group was injected with 50µl of 150mM fucose solution into gingival sulcus ; second group was injected with 50 µl of normal saline ; while the third group was
... Show Morehe current research aims to determine the extent of interest of the Oil Products Distribution Company (OPDC) and its various departments in the process of strategic foresight (SF), and the extent of interest that is reflected in the achievement of strategic leadership (SE). As well as knowing the nature of the relationship and the impact on the company. To achieve the objectives of the research, one main hypothesis was formulated, and three sub-hypotheses emerged from it. As the research relied on an analytical survey approach, the research targeted the workers within this company, And he reached a set of results, based on which a number of conclusions were formulated. The research community consisted of (185) individuals, and (160)
... Show MoreThis work included synthesis of several new polymers of polyacryloyl chloride in two steps . The first step the included the reaction of N-( sub. or un sub. benzoyl and sub. or un sub. acetyl ) amidyl sub. 2,6- diamino -4-methyl-1,3,5-triazine (1-5) by condensation of many substituted acid chlorides with 2,6- diamino -4-methyl-1,3,5-triazine . While the second step included the reaction of polyacryloyl chloride with the produced compounds (1-5) in step (1) in the presence amount triethyl amine (Et3N) to obtain new polyimides (6-10). The prepared compounds were characterized by UV. , FT-IR, and some of them by 1H-NMR and 13C- NMR spectroscopy.
Antimicrobial and antiyeast activity of ethanolic and aqueous extract of grape fruit seed (Citrus paradise ; Rutaceaa) was examined against 10 bacterial and 2 yeast strains. The level of the antimicrobial effects was established using an in vitro agar assay and minimum inhibitory concentration (MIC). In general ethanolic extract were more effective on gram positive bacteria than gram negative bacteria and strongest antimicrobial effect against Streptococcus pyogenes and Salmonella entritidis. Other tested bacteria and yeasts were sensitive to extract ranging from 4 to 16 mg/ml and more.
Research objective to identify the degree of environmental sustainability values of the student-teacher in the College of Education for Pure Sciences. In this research the methodology of relational descriptive research was adopted, and the research sample consisted of (116) students from the College of Education for Pure Sciences / Ibn Al-Haytham / University of Baghdad From the Department of Chemistry (fourth stage), that is, 54% of the research community were randomly selected. The research tool was prepared, represented by a measure of environmental sustainability values of (20) items, the results of the research showed: The poor degree of environmental sustainability values. The Statistical Portfolio of Social Sciences (SPSS) was adopte
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