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.
Hepatitis is one of the diseases that has become more developed in recent years in terms of the high number of infections. Hepatitis causes inflammation that destroys liver cells, and it occurs as a result of viruses, bacteria, blood transfusions, and others. There are five types of hepatitis viruses, which are (A, B, C, D, E) according to their severity. The disease varies by type. Accurate and early diagnosis is the best way to prevent disease, as it allows infected people to take preventive steps so that they do not transmit the difference to other people, and diagnosis using artificial intelligence gives an accurate and rapid diagnostic result. Where the analytical method of the data relied on the radial basis network to diagnose the
... Show MoreTensile strength is a critical property of Hot Mix Asphalt (HMA) pavements and is closely related to distresses such as fatigue cracking. This study aims to evaluate methods for assessing fatigue cracking in Asphalt Concrete (AC) mixes. In order to achieve optimum density at different binder contents, the mixes were compressed using a gyratory compactor. Tensile strength was assessed using the Indirect Tensile (IDT) and Semi-Circular Bend (SCB) tests. The results showed that the tensile strength measured by the SCB test was consistently higher than that measured by the IDT test at 25 °C. In addition, the SCB test showed a stronger correlation between increasing binder content and tensile strength. For binder contents ranging from 4
... Show MoreIn order to take measures in controlling soil erosion it is required to estimate soil loss over area of interest. Soil loss due to soil erosion can be estimated using predictive models such as Universal Soil Loss Equation (USLE). The accuracy of these models depends on parameters that are used in equations. One of the most important parameters in equations used in both of models is (C) factor that represents effects of vegetation and other land covers. Estimating land cover by interpretation of remote sensing imagery involves Normalized Difference Vegetation Index (NDVI), an indicator that shows vegetation cover. The aim of this study is estimate (C) factor values for Part of Baghdad city using NDVI derived from satellite Image of Landsat-7
... Show MoreFunctionalized-multi wall carbon nanotubes (F-MWCNTs) and functionalized-single wall carbon nanotubes (F-SWCNTs) were well enhanced using CoO Nanoparticles. The sensor device consisted of a film of sensitive material (F-MWCNTs/CoONPs) and (F-SWCNTs/CoO NPs) deposited by drop- casting on an n-type porous silicon substrate. The two sensors perform high sensitivity to NO2 gas at room temperatures. The analysis indicated that the (F-MWCNTs/CoONPs) have a better performance than (F-SWCNTs/CoONPs). The F-SWCNTs/CoONPs gas sensor shows high sensitivity (19.1 %) at RT with response time 17 sec, while F-MWCNTs/CoONPs gas sensor show better sensitivity (39 %) at RT with response time 13 sec. The device shows a very reproducible sensor p
... Show MoreThe applications of hot plasma are many and numerous applications require high values of the temperature of the electrons within the plasma region. Improving electron temperature values is one of the important processes for using this specification in plasma for being adopted in several modern applications such as nuclear fusion, plating operations and in industrial applications. In this work, theoretical computations were performed to enhance electron temperature under dense homogeneous plasma. The effect of power and duration time of pulsed Nd:YAG laser was studied on the heating of plasmas by inverse bremsstrahlung for several values for the electron density ratio. There results for these ca
... Show MoreCO2 Gas is considered one of the unfavorable gases and it causes great air pollution. It’s possible to decrease this pollution by injecting gas in the oil reservoirs to provide a good miscibility and to increase the oil recovery factor. MMP was estimated by Peng Robinson equation of state (PR-EOS). South Rumila-63 (SULIAY) is involved for which the miscible displacement by is achievable based on the standard criteria for success EOR processes. A PVT report was available for the reservoir under study. It contains deferential liberation (DL) and constant composition expansion (CCE) tests. PVTi software is one of the (Eclipse V.2010) software’s packages, it has been used to achieve the goal.
... Show MoreThe effects of shot peening treatment (SPT) were studied at (10,20, and 30) minutes on the rotating bending fatigue behavior and the behavior of the alloy steel DIN 41Cr4 vibrations. The hardness test, tensile test, constant amplitude fatigue tests, and the vibration measurements were performed on samples with and without cracks at room temperature (RT), also, the fracture surface was examined and analyzed by a Scanning Electron Microscope (SEM). The results of the investigations, for example, Stress to Number of cycles to failure (S-N) curves, fatigue strength improvement factor of 5% to 10%, the decreasing percentage of maximum Fast Fourier Transform (FFT) acceleration of the shot-peened condition were compared to untr
... Show MoreObjective(s): to determine the effectiveness of instruction intervention upon multipara women's practices to
control stress incontinence.
Methodology: A quasi-experimental study was carried out from (2nd) April, 2010 to 15th June, 2010. Nonprobability
(purposive sample) of (60) multiparous women was selected from Baghdad Teaching Hospital and AlElwia
Maternity Teaching Hospital in Baghdad city, the sample was divided into two groups (30) women were
considered as a study group, and another (30) were considered as the control group. An instructional intervention
was applied on the study group, while the intervention was not applied on control group. A questionnaire was
resolve as a tool of data collection to suit the p
To evaluate and improve the efficiency of photovoltaic solar modules connected with linear pipes for water supply, a three-dimensional numerical simulation is created and simulated via commercial software (Ansys-Fluent). The optimization utilizes the principles of the 1st and 2nd laws of thermodynamics by employing the Response Surface Method (RSM). Various design parameters, including the coolant inlet velocity, tube diameter, panel dimensions, and solar radiation intensity, are systematically varied to investigate their impacts on energetic and exergitic efficiencies and destroyed exergy. The relationship between the design parameters and the system responses is validated through the development of a predictive model. Both single and mult
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