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.
The aim of the work is synthesis and characterization of bidentate ligand [dipotassium sodium7-((E)-2-(2-((Z)-1-carboxylatoethylideneamino)thiazol-4-yl)-2 (carboxylatemethoxyimino) acet amido)-8-oxo-3-vinyl-5- thia-1-azabicyclo[4.2.0] oct-2- ene-2- carboxylate] [Nak2L], from the reaction of cefixime with sodium pyruvet to produce the ligand [Nak2L], the reaction was carried out in methanol as a solvent under reflux. The prepared ligand [Nak2L] which was characterized by FT-IR, UV-Vis spectroscopy, 1H, 13C-NMR spectra, Mass spectra, (C.H.N) and melting point. The mixed ligand complexes were prepared from ligand [Nak2L] was used as a primary ligand while 8-hydroxy quinoline [Q] was used as a secondary ligand with metal ion M(?).Where M(?) =
... Show MoreThis study was conducted to investigate the effect of feeding diets containing different levels of parsley on the hematological traits of local Iraqi geese. A total of twenty-four local geese, one year old, were used in this experiment. The birds were allocated into four treatment groups, consisting of six geese each. Treatment groups were: control diet (C) (free from parsley); T1: control diet + 80 g/d parsley; T2: control diet + 160 g/d parsley; and T3: control diet + 240 g/d parsley. At the end of the experiment, blood samples were obtained from all geese from the brachial vein by venipuncture. Hematological traits included in this study were red blood cells count (RBC), hemoglobin concentration (Hb), packed cell volume (PCV), mean cell
... Show MoreThe essay investigates the rise and development of the prose poem form in Iraqi poetry in the period during and after the 1980s Iraq–Iran war. The essay follows the legacy of Western experiments with form following the First World War and their impact on the development of form in Iraqi poetry culminating in the prose poem. The dominance of this form on poetic development in this period has a close relationship with the experience of warfare and the ensuing of the cultural changes in Iraq after 1980. Poets of the 1980s war used poetic form as a means of dissent. The prose poem became for them an inherently subversive form that reflected their disaffection with the political, cultural, and literary conflicts of the time. The prose poem in
... Show MoreOne of the main environmental problems which affect extensively the areas in the world is soil salinity. Traditional data collection methods are neither enough for considering this important environmental problem nor accurate for soil studies. Remote sensing data could overcome most of these problems. Although satellite images are commonly used for these studies, however there are still needs to find the best calibration between the data and real situations in each specified area. Landsat satellite (TM & ETM+) images have been analyzed to study soil pollution (Exacerbation of salinity in the soil without the use of abandoned agricultural for a long time) at west of Baghdad city of Iraqi country for the years 1990, 2001 & 2007. All of the th
... Show MoreMost of the literature on the management and application terkzat waved the last period on large organizations was the negligence of knowledge management in small organizations where research aims to find out knowleddge management, small projects In oxygen Ahli plant in Iraq, and the fact the role of knowledge management in small projects from the standpoint of employees in order to achieve this used production method results. The results showed that knowledge management has a role in the high level of productivity during the years 2010-2013. The results showed that knowledge management has a role in the high level of productivity during the years 2
... Show MoreThis research a study model of linear regression problem of autocorrelation of random error is spread when a normal distribution as used in linear regression analysis for relationship between variables and through this relationship can predict the value of a variable with the values of other variables, and was comparing methods (method of least squares, method of the average un-weighted, Thiel method and Laplace method) using the mean square error (MSE) boxes and simulation and the study included fore sizes of samples (15, 30, 60, 100). The results showed that the least-squares method is best, applying the fore methods of buckwheat production data and the cultivated area of the provinces of Iraq for years (2010), (2011), (2012),
... Show MoreAim: The study aimed to investigate the presence of the specific B1 gene T gondii in blood and milk samples from natural infected cattle and pregnant women (16-30 weeks) whose examination performed by the officers at the women's and children's Educational hospital in Al-Diwaniyah, Iraq. Materials and methods: A total of 150 serum samplings were collected analysed and scanned for Anti-T gondi antibodies (75 naturally-infected goats and 75 pregnant women with Toxoplasma). Polymerase chain reaction (PCR) was used to detect of B1(399pb) gene in 26 goat's blood samples and 7 samples from pregnant women. Results: A quick-test anti-cassette gondii results showed 26 positive samples of goats in a percentage of 34,666 percent, while a higher percent
... Show MoreWe have studied Bayesian method in this paper by using the modified exponential growth model, where this model is more using to represent the growth phenomena. We focus on three of prior functions (Informative, Natural Conjugate, and the function that depends on previous experiments) to use it in the Bayesian method. Where almost of observations for the growth phenomena are depended on one another, which in turn leads to a correlation between those observations, which calls to treat such this problem, called Autocorrelation, and to verified this has been used Bayesian method.
The goal of this study is to knowledge the effect of Autocorrelation on the estimation by using Bayesian method. F
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