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 light elements 10B , 10Be for 10B(n,p)10Be reaction as well as proton energy from 0.987 MeV to 2.028 MeV with threshold energy (1.04MeV) are used according to the available data of reaction cross sections. The more recent cross sections data of 10Be(p,n)10B reaction is reproduced in fin steps in the specified energy range , as well as cross section (p,n) values were derived from the published data of (n,p) as a function of energy in the same fine energy steps by using the reciprocity theory of principle inverse reaction . This calculation involves only the first excited state of 10B , 10Be in the reactions 10Be(p,n)10B and 10B(n,p)10Be.
Virtual reality, VR, offers many benefits to technical education, including the delivery of information through multiple active channels, the addressing of different learning styles, and experiential-based learning. This paper presents work performed by the authors to apply VR to engineering education, in three broad project areas: virtual robotic learning, virtual mechatronics laboratory, and a virtual manufacturing platform. The first area provides guided exploration of domains otherwise inaccessible, such as the robotic cell components, robotic kinematics and work envelope. The second promotes mechatronics learning and guidance for new mechatronics engineers when dealing with robots in a safe and interactive manner. And the thir
... Show MoreActivated carbon derived from Ficus Binjamina agro-waste synthesized by pyro carbonic acid microwave method and treated with silicon oxide (SiO2) was used to enhance the adsorption capability of the malachite green (MG) dye. Three factors of concentration of dye, time of mixing, and the amount of activated carbon with four levels were used to investigate their effect on the MG removal efficiency. The results show that 0.4 g/L dosage, 80 mg/L dye concentration, and 40 min adsorption duration were found as an optimum conditions for 99.13% removal efficiency. The results also reveal that Freundlich isotherm and the pseudo-second-order kinetic models were the best models to describe the equilibrium adsorption data.
Abstract
The aim of this research is to formulate a proposed strategy for developing graduate studies at King Khalid University to support the achievement of the Kingdom's vision (2030). The research used the descriptive survey approach. The research community consisted of all graduate students at King Khalid University. The research was conducted on a random sample included (623) Male and female students, this research relied on the questionnaire as the main tool for collecting its data. The results revealed that the research sample believes that all the proposals included in this research are very important for the development of postgraduate studies at King Khalid University to support the achievement of the K
... Show MoreIn this manuscript, the effect of substituting strontium with barium on the structural properties of Tl0.8Ni0.2Sr2-xBrxCa2Cu3O9-δcompound with x= 0, 0.2, 0.4, have been studied. Samples were prepared using solid state reaction technique, suitable oxides alternatives of Pb2O3, CaO, BaO and CuO with 99.99% purity as raw materials and then mixed. They were prepared in the form of discs with a diameter of 1.5 cm and a thickness of (0.2-0.3) cm under pressures 7 tons / cm2, and the samples were sintered at a constant temperature o
... Show MoreThis paper aimed to investigate the effect of the height-to-length ratio of unreinforced masonry (URM) walls when loaded by a vertical load. The finite element (FE) method was implemented for modeling and analysis of URM wall. In this paper, ABAQUS, FE software with implicit solver was used to model and analysis URM walls subjected to a vertical load. In order to ensure the validity of Detailed Micro Model (DMM) in predicting the behavior of URM walls under vertical load, the results of the proposed model are compared with experimental results. Load-displacement relationship of the proposed numerical model is found of a good agreement with that of the published experimental results. Evidence shows that load-displacement curve obtained fro
... Show MoreDesign and build a center basins new p-type four mirrors were studied its effect on all parameters evaluating the performance of the solar cell silicon in the absence of a cooling system is switched on and noted that the efficiency of the performance Hzzh cell increased from 11.94 to 21 without cooling either with cooling has increased the efficiency of the
The Khabour reservoir, Ordovician, Lower Paleozoic, Akkas gas field which is considered one of the main sandstone reservoirs in the west of Iraq. Researchers face difficulties in recognizing sandstone reservoirs since they are virtually always tight and heterogeneous. This paper is associated with the geological modeling of a gas-bearing reservoir that containing condensate appears while production when bottom hole pressure declines below the dew point. By defining the lithology and evaluating the petrophysical parameters of this complicated reservoir, a geological model for the reservoir is being built by using CMG BUILDER software (GEM tool) to create a static model. The petrophysical properties of a reservoir were computed using
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