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.
TiO2 thin films were deposited by reactive d.c magnetron sputtering method on a glass substrate with various ratio of gas flow (Oxygen /Argon) (50/50, 100/50 and 150/50) at substrate temperature 573K. It can be observe that the optical energy gap of TiO2 thin films dependent on the ratio of gas flow (oxygen/argon), it varies between (3.45eV-3.57eV) also it is seen that the optical constants (α, n, K, εr and εi ) has been varied with the change of the ratio of gas flow (Oxygen /Argon).
Natural frequency under initial stresses for simply supported cross-ply composite laminated plates (E glass- fiber) are obtained using Refind theory (RPT). This theory accounts for parabolic distribution of the transverse shear strain through the plate thickness and satisfies the zero traction boundary conditions on the surfaces of the plate without using shear correction factors. The governing equations for Eigen value problem under initial stress are derived using Hamilton’s principle and solved using Navier solution for simply supported cross-ply symmetric and antisymmetric laminated plates. The effect of many design factors such as modulus ratio, thickness ratio and number of laminates on the Natural frequency and buckling stresses
... Show MoreTurbidity is a visual property of water that expresses the amount of suspended substances in the water. Its presence in quantities more significant than the permissible limit makes the water undrinkable and reduces the effectiveness of disinfectants in treating pathogens. On this basis, turbidity is used as a basic indicator for measuring water quality. This study aims to evaluate the removal efficiency of AL- Muthanna WTP. Water turbidity was used as a basic parameter in the evaluation, using performance improvement evaluation and data from previous years (2016 to 2020). The average raw water turbidity was 26.7 NTU, with a minimum of 14 NTU, with a maximum of 48 NTU. Water turbidity value for 95% of settling daily readi
... Show MoreZigbee, which has the standard IEEE 802.15.4. It is advisable method to build wireless personal area network (WPAN) which demands a low power consumption that can be produced by Zigbee technique. Our paper gives measuring efficiency of Zigbee involving the Physical Layer (PL) and Media Access Control (MAC) sub-layer , which allow a simple interaction between the sensors. We model and simulate two different scenarios, in the first one, we tested the topological characteristics and performance of the IEEE802.15.4 standard in terms of throughput, node to node delay and figure of routers for three network layouts (Star, Mesh and Cluster Tree) using OPNET simulator. The second scenario investigates the self-healing feature on a mesh
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This study aims to evaluate the biocompatibility of a novel filler material intended to improve the longevity of polymer systems used in prosthetics in respect of cytotoxicity and skin irritation. RTV50F silicone elastomer incorporated with various percentages of hexagonal boron nitride (H-BN) (0.1, 0.3, 0.5, 0.7, and 1 wt%) have been tested. Silicone without H-BN was utilized as the control for comparison. The in vitro cytotoxicity test includes specimens (n=18) with 10 mm in diameter and 2 mm in thickness applied directly to the normal human fibroblast cell line (NHF) and incubated for 72 hours, then 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay was used to determine the cell viability. The skin irritati
... Show MorePhase change materials (PCMs) such as paraffin wax can be used to store or release large amount of energy at certain temperature at which their solid-liquid phase changes occurs. Paraffin wax that used in latent heat thermal energy storage (LHTES) has low thermal conductivity. In this study, the thermal conductivity of paraffin wax has been enhanced by adding different mass concentration (1wt.%, 3wt.%, 5wt.%) of (TiO2) nano-particles with about (10nm) diameter. It is found that the phase change temperature varies with adding (TiO2) nanoparticles in to the paraffin wax. The thermal conductivity of the composites is found to decrease with increasing temperature. The increase in thermal conductivity ha
... Show MoreThe statistical distributions study aimed to obtain on best descriptions of variable sets phenomena, which each of them got one behavior of that distributions . The estimation operations study for that distributions considered of important things which could n't canceled in variable behavior study, as result this research came as trial for reaching to best method for information distribution estimation which is generalized linear failure rate distribution, throughout studying the theoretical sides by depending on statistical posteriori methods like greatest ability, minimum squares method and Mixing method (suggested method).
The research
... Show MoreThe present work concerns with simulating unsteady state equilibrium model for production of methyl oleate (biodiesel) from reaction of oleic acid with methanol using sulfuric acid as a catalyst in batch reactive distillation. MESHR equations of equilibrium model were solved using MATLAB (R2010a). The validity of simulation model was tested by comparing the simulation results with a data available in literature. UNIQUAC liquid phase activity coefficient model is the most appropriate model to describe the non-ideality of OLAC-MEOH-MEOL-H2O system. The chemical reactions rates results from EQ model indicating the rates are controlled by chemical kinetics. Several variables was studied such as molar ratio of methanol to oleic acid 4:1, 6:1
... Show MoreIn this study, the effect of pumping power on the conversion efficiency of nonlinear crystal (KTP) was investigated using laser pump-power technique. The results showed that the higher the pumping power values, the greater the conversion efficiency (η) and, as the crystal thickness increases within limitations, the energy conversion efficiency increases at delay time of (0.333 ns) and at room temperature. Efficiency of 80% at length of KTP crystal (L = 1.75 X 10-3 m) and Pin = 28MW, and also, compare the experimental results with numerical results by using MATLAB program.