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.
In this study, dead and live anaerobic biomass was used in biosorption of Pb(II), Cr(III) and Cd(II) ions from a synthetic wastewater. The biosorption was investigated by batch adsorption experiments. It was found that, the biosorption capacities were significantly affected by biosorbent dosage. The process follows Langmuir isotherm (regression coefficient 0.995, 0.99 and 0.987 for Pb(II), Cr(III) and Cd(II) ions, respectively, onto dead anaerobic biomass) model with uniform distribution over the biomass surface. The experimental uptake capacity was 51.56, 29.2 and 28 mg/g for Pb(II), Cr(III) and Cd(II), respectively, onto dead anaerobic biomass, compared with 35, 13.6 and 11.8 mg/g for Pb(II), Cr(III) and Cd(II), respectively, onto live
... Show MoreIn this paper, the deterministic and the stochastic models are proposed to study the interaction of the Coronavirus (COVID-19) with host cells inside the human body. In the deterministic model, the value of the basic reproduction number determines the persistence or extinction of the COVID-19. If , one infected cell will transmit the virus to less than one cell, as a result, the person carrying the Coronavirus will get rid of the disease .If the infected cell will be able to infect all cells that contain ACE receptors. The stochastic model proves that if are sufficiently large then maybe give us ultimate disease extinction although , and this facts also proved by computer simulation.
Background: Coronary artery disease (CAD) is one of the leading causes of death worldwide. Clopidogrel, antiplatelet drug, has been widely used for management of CAD. Arylesterase, the activity of Paraoxonase-1 (PON-1), is mainly contributed in the biotransformation of clopidogrel to its active thiol form. The purpose of this study was to investigate the effect of receiving clopidogrel drug on the arylesterase activities in CAD patients. The effect of receiving clopidogrel drug on the antioxidant activity of arylesterase was also monitored by determination of malondialdehyde (MDA) level. Methods: One hundred CAD patients, who were followed-up for 5 days after reciving clopidogrel, and 50 healthy volunteers were included in our study
... Show MoreGlobal technological advancements drive daily energy consumption, generating additional carbon-induced climate challenges. Modifying process parameters, optimizing design, and employing high-performance working fluids are among the techniques offered by researchers for improving the thermal efficiency of heating and cooling systems. This study investigates the heat transfer enhancement of hybrid “Al2O3-Cu/water” nanofluids flowing in a two-dimensional channel with semicircle ribs. The novelty of this research is in employing semicircle ribs combined with hybrid nanofluids in turbulent flow regimes. A computer modeling approach using a finite volume approach with k-ω shear stress transport turbulence model was used in these simu
... Show MoreIn order to reduce the environmental pollution associated with the conventional energy sources and to achieve the increased global energy demand, alterative and renewable sustainable energy sources need to be developed. Microbial fuel cells (MFCs) represent a bio-electrochemical innovative technology for pollution control and a simultaneous sustainable energy production from biodegradable, reduced compounds. This study mainly considers the performance of continuous up flow dual-chambers MFC
fueled with actual domestic wastewater and bio-catalyzed with anaerobic aged sludge obtained from an aged septic tank. The performance of MFCs was mainly evaluated in terms of COD reductions and electrical power output. Results revealed that the C
60 patients diagnosed as having urticaria were included in the study ; 30 patients were effected with acute urticaria and 30 patients were affected with chronic urticaria. In addition, 30 healthy adult volunteers were selected as control group .The patients and control groups sera were examined with enzyme linked immunosorbent assay ( ELISA) to detect total level IgE and radial immunodiffusion (RID) to detect levels of IgG , IgA and IgM . The total level of IgE in acute urticaria ( 1.45±0.13) IU/mL and chronic urticaria (2.12 ± 0.10) IU/mL patients were significantly higher than the control groups ( 0.85 ± 0.10)IU/mL (p<0.05). The level of IgG in acute urticaria ( 12.5± 0.42) g/L and chronic (13.16±0.40) g/L patients , IgA in acute (2.
... Show MoreIntellectual property rights of all kinds، and their nature، are considered a tool in the hands of their owner that enables him to monopolize the benefits that you confer on them without any dispute or mediation from anyone. Intellectual property on its intellectual product، and preventing others from exploiting it without obtaining the permission of its owner All of this is reflected positively on the progress of the industrial and commercial field، and this justifies the protection provided by the laws regulating intellectual property rights to its owner، whether at the national or international level، and with our recognition of the right of the owner of intellectual property rights to enjoy the exclusive use of his right، and
... Show MoreA linear and nonlinear theoretical and experimental aeroelastic investigation of a wing-flap-tab typical section model undergoing two-dimensional incompressible airflow is described. The linear flutter velocity (LFV) and frequency are predicted using linear analysis. Then a freeplay structural nonlinearity is considered in the tab. The structural equations of motion have been coupled with Theodorsen aerodynamic theory to produce the theoretical aeroelastic model which is analyzed by a state space method to predict the LFV and flutter frequency. Linear piecewise function has been used to introduce the tab spring stiffness in the freeplay state. The ground vibration test is used to measure the model structural dynamic characteristics. Then th
... Show MoreA laboratory experiment was carried out in the laboratories of College of Agricultural Engineering Sciences, University of Baghdad in 2017. Three factors were studied; Sorghum bicolor L. cultivars (Inqath, Rabeh and Buhoth70), primed and unprimed seed and osmotic potential (0, -5, -9, -13 bar). The aim was to improve germination and seedling growth under water stress. The results showed significant superiority of Buhoth 70 cultivar compared to others, significant superiority of primed seed compared to the unprimed, significant negative impact as long as increasing levels of osmotic potential and significant superiority of interaction treatment (Buhoth70 × primed seed × 0) compared to others in germination ratio, radicle and plumule length
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