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.
Among many problems that reduced the performance of the network, especially Wide Area Network, congestion is one of these, which is caused when traffic request reaches or exceeds the available capacity of a route, resulting in blocking and less throughput per unit time. Congestion management attributes try to manage such cases. The work presented in this paper deals with an important issue that is the Quality of Service (QoS) techniques. QoS is the combination effect on service level, which locates the user's degree of contentment of the service. In this paper, packet schedulers (FIFO, WFQ, CQ and PQ) were implemented and evaluated under different applications with different priorities. The results show that WFQ scheduler gives acceptable r
... Show MorePharmaceuticals are widely distributed in different applications and also released into the environment. Adsorption of Ciprofloxacin HCl (CIPH) on Porcelinaite was studied at ambient conditions. The adsorption isotherms can be well described using the Freundlich and Temkin equations. The pH of the solution influences significantly the adsorption capacity of Porcelinaite, the adsorption of CIPH increased from the initial pH 1.3 and then decreased over the pH rang of 3.8-9. The adsorption is sensitive to the change in ionic Strength, which indicate that electrostatic attraction is a significant mechanism for sorption process. The enthalpy change (ΔH) for the adsorption of CIPH onto Porcelinaite signifies an endothermic adsorption. The ΔG va
... Show MoreIntroduction. Intraoperative rupture (IOR) of an aneurysm is a frightful complication that causes significant morbidity and mortality worldwide. IOR can be attributed to various parameters, including hypertension, increased intracranial pressure (ICP), fragility of the vessels, and inadequate anaesthesia. IOR due to insufficient anaesthesia is scarcely reported in the literature. Here, we describe a re-ruptured anterior communicating artery (ACoA) after incomplete clipping of the neck during craniotomy closure due to unintended early wake-up from anaesthesia with a discussion about the management. Case description. A 38-year-old male suddenly developed a severe headache, a brief loss of consciousness, and vomiting. Computed tomogr
... Show MoreThe current study designed to determine the effect of Glucosamine sulfate on the liver tissue of Albino mice .the study included (40)mice divided in to 4 groups(control group had distilled water orally ).The other groups treated with(1000,2000,3000)ml/k .respectively for 8 week .the liver have been taken from dissected animal for microscopic preparation to study the histological changes .Frequently histopathologicale changes appeared in the liver tissue of the exposure groups during (4-8)week .This changes depends on (Dose and Time ). The effects were Congestion ,Infiltration ,Swelling ,Vaculation ,Hyalinization , Amyloid and Necrosis.
In this study, plain concrete simply supported beams subjected to two points loading were analyzed for the flexure. The numerical model of the beam was constructed in the meso-scale representation of concrete as a two phasic material (aggregate, and mortar). The fracture process of the concrete beams under loading was investigated in the laboratory as well as by the numerical models. The Extended Finite Element Method (XFEM) was employed for the treatment of the discontinuities that appeared during the fracture process in concrete. Finite element method with the feature standard/explicitlywas utilized for the numerical analysis. Aggregate particles were assumedof elliptic shape. Other properties such as grading and sizes of the aggr
... Show MoreBackground: Implantology is a fast growing area in dentistry. One of the most common issues encountered in dental implantation procedures is the lack of adequate preoperative planning. Conventional radiography may not be able to assess the true regional three-dimensional anatomical presentation. Multi Slice Computed Tomography provides data in 3-dimentional format offering information on craniofacial anatomy for diagnosis; this technology enables the virtual placement of implant in a 3-Dimensional model of the patient jaw (dental planning). Patients, Material and Methods: The sample consisted of (72) Iraqi patients indicated for dental implant (34 male and 38 female), age range between (20-70) years old. They were examined during a time p
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