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.
Background: There is a significant molecular response to imatinib given at standard doses in individuals with chronic myeloid leukemia (CML) whose ABCB1 polymorphisms are present. Objective: To investigate the impact of the polymorphism in the ABCB1 gene rs1128503 on the effectiveness of nilotinib or imatinib therapy. Methods: From May 2022 until the end of January 2023, the current study was carried out in a single research institution, the National Center of Hematology, Baghdad Teaching Hospital at Medical City, Iraq. 76 people with chronic phase myeloid leukemia (CML-CP), who had previously received a diagnosis using the European Leukemia Net (ELN) criteria, enrolled in the trial. The PCR product was delivered to Macrogen Corpora
... Show MoreThis research focus on studying 3 types of Bakhour in the markets of Baghdad city and assessing their impact on the quality of life for asthmatic whom used Bakhour at their houses through investigating particles physical properties, also estimating the levels of heavy metals (Cd, Cu, Mn, Pb and Zn), Particulate Matter PM2.5, PM10, Total Volatile Organic Compounds (TVOC) and formaldehyde (HCHO). The quality of life for asthmatic patients whom use Bakhour was assessing by Mini Asthma Quality of Life Questionnaire. The results indicated that shapes of Bakhour particles were irregular or spherical. Burning process generated the higher percent of PM ˂1μm. Type 2 Bakhour showed the highest percent of <1μm which was 73%.The amount of
... Show MoreThe accountants are preparing the financial statements under the Monetary Unit Stability Assumption without taking into consideration the changement of prices for the monetary unit. The income statement accounts containing different items of expenses and revenues. These items are not paid or obtained at one date, because the value of monetary unit is changing from one date to another , also the financial position contains different items of current and fixed assets, also contains different items of long-term liabilities and ownership rights, the continuity of applying historical cost principle will make the financial statements misleading, The adoption of financial analyst of these statements will affects
... Show MoreIn parallel with the shell model using the harmonic oscillator's single-particle wave functions, the Hartree-Fock approximation was also used to calculate the neutron skin thickness, the mirror charge radii, and the differences in proton radii for 13O-13B and 13N-13C mirror nuclei. The calculations were done for both mirror nuclei in the psdpn model space. Depending on the type of potential used, the calculated values of skin thickness are affected. The symmetry energy and the symmetry energy's slope at nuclear saturation density were also determined, and the ratio of the density to the saturation density of nuclear matter and the symmetry energy has a nearly linear correlation. The mirror ener
... Show MoreThis work is aiming to study and compare the removal of lead (II) from simulated wastewater by activated carbon and bentonite as adsorbents with particle size of 0.32-0.5 mm. A mathematical model was applied to describe the mass transfer kinetic.
The batch experiments were carried out to determine the adsorption isotherm constants for each adsorbent, and five isotherm models were tested to choose the best fit model for the experimental data. The pore, surface diffusion coefficients and mass transfer coefficient were found by fitting the experimental data to a theoretical model. Partial differential equations were used to describe the adsorption in the bulk and solid phases. These equations were simplified and the
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The nuclear structure of 28-40Si isotopes toward neutron dripline has been investigated in framework of shell model with Skyrme-Hrtree-Fock method using certain Skyrme parameterizations. Moreover, investigations of static properties such as nuclear densities for proton, neutron, mass, and, charge densities with their corresponding rms radii, neutron skin thicknesses, binding energies, separation energies, shell gap, and pairing gap have been performed using the most recent Skyrme parameterization. The calculated results have been compared with available experimental data to identify which of these parameterizations introduced equivalent results with the ex
... Show MoreWe demonstrate a behavior of laser pulse grows through fiber laser inside and output cavity with a soliton fiber laser based on the multi-wall carbon nanotube saturable absorber (SA), we investigate the effects of a saturable absorber parameter on the mode-locking of a realistic Erbium fiber ring laser. Generalized nonlinear Schrodinger equation including the nonlinear effects as gain dispersion, second anomalous group velocity dispersion (GVD), self phase modulation (SPM), and two photon absorption used to describe pulse evolution. An analytical method has been used to understand and to quantify the role of the SA parameter on the propagation dynamics of pulse laser. We compute the chirp, power, width and phase of the soliton for range
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