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.
Abstract
This work deals with a numerical investigation to evaluate the utilization of a water pipe buried inside a roof to reduce the heat gain and minimize the transmission of heat energy inside the conditioning space in summer season. The numerical results of this paper showed that the reduction in heat gain and energy saving could be occurred with specific values of parameters, like the number of pipes per square meter, the ratio of pipe diameter to the roof thickness, and the pipe inlet water temperature. Comparing with a normal roof (without pipes), the results indicated a significant reduction in energy heat gain which is about 37.8% when the number of pipes per m
... Show MoreThe aim for this research is to investigate the effect of inclusion of crack incidence into the 2D numerical model of the masonry units and bonding mortar on the behavior of unreinforced masonry walls supporting a loaded reinforced concrete slab. The finite element method was implemented for the modeling and analysis of unreinforced masonry walls. In this paper, ABAQUS, FE software with implicit solver was used to model and analyze unreinforced masonry walls which are subjected to a vertical load. Detailed Micro Modeling technique was used to model the masonry units, mortar and unit-mortar interface separately. It was found that considering potential pure tensional cracks located vertically in the middle of the mortar and units show
... Show MorePharmaceutical-instigated pollution is a major concern, especially in relation to aquatic environments and drugs such as meropenem antibiotics. Adsorbents, such as multi-walled carbon nanotubes, offer potential as means of removing polluting meropenem antibiotics and other similar compounds from water. In order to evaluate the effectiveness of multi-walled carbon nanotubes in this capacity, various experimental parameters, including contact time, initial concentration, pH, temperature and the dose of adsorbent have been investigated. The Langmuir and the Freundlich isotherm models have been used. The data obtained using a modified Langmuir model have been consistent with the experimental ones; the best pH value has been obtained to have the
... Show MoreThere is a need to make serious efforts For Iraqi universities to be in the ranks of advanced universities in the world. This requires attracting teaching talents and providing an incubating environment for them. Therefore, the objective of the research was to explore the influence of (the environment, the development of talents) on sustainable competitive advantages. The research followed the descriptive approach and used the quantitative analysis method. Almaqaal university is the field of study. The study sample size (of 76 people), from almaaqal university teachers, and the sample comprised the available staff specialized in the field of Teaching and research. The questionnaire was utilised as a data collection tool and (spss) program w
... Show MoreA set of hydro treating experiments are carried out on vacuum gas oil in a trickle bed reactor to study the hydrodesulfurization and hydrodenitrogenation based on two model compounds, carbazole (non-basic nitrogen compound) and acridine (basic nitrogen compound), which are added at 0–200 ppm to the tested oil, and dibenzotiophene is used as a sulfur model compound at 3,000 ppm over commercial CoMo/ Al2O3 and prepared PtMo/Al2O3. The impregnation method is used to prepare (0.5% Pt) PtMo/Al2O3. The basic sites are found to be very small, and the two catalysts exhibit good metal support interaction. In the absence of nitrogen compounds over the tested catalysts in the trickle bed reactor at temperatures of 523 to 573 K, liquid hourly space v
... Show MoreThe cross section evaluation for (α,n) reaction was calculated according to the available International Atomic Energy Agency (IAEA) and other experimental published data . These cross section are the most recent data , while the well known international libraries like ENDF , JENDL , JEFF , etc. We considered an energy range from threshold to 25 M eV in interval (1 MeV). The average weighted cross sections for all available experimental and theoretical(JENDL) data and for all the considered isotopes was calculated . The cross section of the element is then calculated according to the cross sections of the isotopes of that element taking into account their abundance . A mathematical representative equation for each of the element
... 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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