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 work Aquatic plant (Nile rose) was used to study adsorption of industrial dye (safranin-O from aqueous solution within several operation conditions. The dried leaves of Nile rose plant were used as adsorbents safranin-O from aqueous solution after different activations such as wet and dry enhancements. The data show increasing in dye solution removal percentage for both activation methods of the adsorbent and also dye removal percentage that was obtained by using adsorbent without any treatment with the progress contact time. The dye removal percentages at equilibrium time 40 minutes were 88.7% at non-activation, 92.3% at thermal activation, and 98.3% at acidic activation. The samples adsorbents before and after adsorption which wer
... Show MoreMedication safety and effectiveness can be improved through interprofessional collaboration. The goals of this study were to measure the degree of physician–pharmacist collaboration within Iraqi governmental healthcare settings and to investigate factors influencing this collaboration.
This cross-sectional study was conducted in Al-Najaf Province using the Collaborative Working Relationship Model and Physician–Pharmacist Collaborative Instrument (PPCI). Four phar
Development and population expansion have the lion's share of driving up the fuel cost. Biodiesel has considerable attention as a renewable, ecologically friendly and alternative fuel source. In this study, CaO nanocatalyst is produced from mango leaves as a catalysis for the transesterification of waste cooking oil (WCO) to biodiesel. The mango tree is a perennial plant, and its fruit holds significant economic worth due to its abundance of vitamins and minerals. This plant has a wide geographical range and its leaves can be utilized without any negative impact on its growth and yield. An analysis was conducted to determine the calcium content in the fallen leaves, revealing a significant quantity of calcium that holds potential fo
... Show MoreThe middle Cenomanian – early Turonian Mishrif Formation, a major carbonate reservoir unit in southern Iraq, was studied using cuttings and core samples and wireline logs (gamma‐ray, density and sonic) from 66 wells at 15 oilfields. Depositional facies ranging from deep marine to tidal flat were recorded. Microfacies interpretations together with wireline log interpretations show that the formation is composed of transgressive and regressive hemicycles. The regressive hemicycles are interpreted to indicate the progradation of rudist lithosomes (highstand systems tract deposits) towards distal basinal locations such as the Kumait, Luhais and Abu Amood oilfield areas. Transgressive hemicycles (transgressive systems tract deposits)
... Show MoreThe introduction of concrete damage plasticity material models has significantly improved the accuracy with which the concrete structural elements can be predicted in terms of their structural response. Research into this method's accuracy in analyzing complex concrete forms has been limited. A damage model combined with a plasticity model, based on continuum damage mechanics, is recommended for effectively predicting and simulating concrete behaviour. The damage parameters, such as compressive and tensile damages, can be defined to simulate concrete behavior in a damaged-plasticity model accurately. This research aims to propose an analytical model for assessing concrete compressive damage based on stiffness deterioration. The prop
... Show MoreThe thermal and electrical performance of different designs of air based hybrid photovoltaic/thermal collectors is investigated experimentally and theoretically. The circulating air is used to cool PV panels and to collect the absorbed energy to improve their performance. Four different collectors have been designed, manufactured and instrumented namely; double PV panels without cooling (model I), single duct double pass collector (model II), double duct single pass (model III), and single duct single pass (model IV) . Each collector consists of: channel duct, glass cover, axial fan to circulate air and two PV panel in parallel connection. The temperature of the upper and
... Show MoreThis study involves the design of 24 mixtures of fiber reinforced magnetic reactive powder concrete containing nano silica. Tap water was used for 12 of these mixtures, while magnetic water was used for the others. The nano silica (NS) with ratios (1, 1.5, 2, 2.5 and 3) % by weight of cement, were used for all the mixtures. The results have shown that the mixture containing 2.5% NS gives the highest compressive strength at age 7 days. Many different other tests were carried out, the results have shown that the carbon fiber reinforced magnetic reactive powder concrete containing 2.5% NS (CFRMRPCCNS) had higher compressive strength, modulus of rupture, splitting tension, str
... Show MoreThe prediction of the blood flow through an axisymmetric arterial stenosis is one of the most important aspects to be considered during the Atherosclrosis. Since the blood is specified as a non-Newtonian flow, therefore the effect of fluid types and effect of rheological properties of non-Newtonian fluid on the degree of stenosis have been studied. The motion equations are written in vorticity-stream function formulation and solved numerically. A comparison is made between a Newtonian and non-Newtonian fluid for blood flow at different velocities, viscosity and Reynolds number were solved also. It is found that the properties of blood must be at a certain range to preventing atheroscirasis
The present study focused mainly on the buckling behavior of composite laminated plates subjected to mechanical loads. Mechanical loads are analyzed by experimental analysis, analytical analysis (for laminates without cutouts) and numerical analysis by finite element method (for laminates with and without cutouts) for different type of loads which could be uniform or non-uniform, uniaxial or biaxial. In addition to many design parameters of the laminates such as aspect ratio, thickness ratio, and lamination angle or the parameters of the cutout such as shape, size, position, direction, and radii rounding) which are changed to studytheir effects on the buckling characteristics with various boundary conditions. Levy method of classical lam
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