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.
The aim of this research is to study the optical properties of carbon-magnesium plasma resulting from arc discharge with explosive wire technique, where the energy gap of each of carbon and magnesium and the carbon-magnesium bond for three values of the wire exploding current (50,75,100 amperes) was studied. It was found that the energy gap for each of carbon and magnesium decreases with increasing the current, the X-ray diffraction of magnesium and the carbon-magnesium suspension was studied, and FTIR of the carbon-magnesium suspended carbon was studied for three values of the exploding current (50, 75, 100 amperes) and the type of bonds for carbon and magnesium was determined. To ob
This work presents the construction of a test apparatus for air-conditioning application that is flexible in changing a scaled down adsorbent bed modules. To improve the heat and mass transfer performance of the adsorbent bed, a finned-tube of the adsorbent bed heat exchanger was used. The results show that the specific cooling power (SCP) and the coefficient of performance (COP) are 163 W/kg and 0.16, respectively, when the cycle time is 40 min, the hot water temperature is 90oC, the cooling water temperature is 30oC and the evaporative water temperature is 11.4oC.
The aim of this research work is to evaluate the use of 980 nm diode laser in clotting the blood
in the bone socket after tooth extraction. The objective is to prevent possible clot dislodgement which is
a defect that may lead to possible infection. A number of rabbits were irradiated using 980nm CW mode
diode laser, 0.86W power output for 9s and 15s exposure time. The irradiated groups were studied
histopathologically in comparison with a control group. Results showed that laser photothermal
coagulation was of benefit in minimizing the possibility of the incidence of postoperative complications.
The formation of the clot reduces the possibility of bleeding and infection.
Mass transfer has been studied at rotating cylinder electrodes fabricated with spiral-wound woven-wire meshes using reduction of copper as a test reaction. The experimental data were correlated by an empirical expression between the Sherwood number and the Reynolds number, both regarding the hydraulic diameter as a characteristic length. It was found that the Sherwood number was dependent upon the Reynolds number to the power of 0.521. An enhancement factor was adopted to compare the efficiency of the new rotating cylinder electrode with previous three-dimensional rotating cylinder electrodes. The results showed that the new type has a mass-transfer enhancement factor 2.3 times higher than those obtained with smooth rotating cylinder electr
... Show MoreAn experimental program was conducted to determine the residual of composite Steel Beams-Reinforced Concrete (SB-RC) deck floors fabricated from a rolled steel beam topped with a reinforced concrete slab, exposed to high temperatures (fire flame) of 300, 500, and 700ºC for 1 hour, and then allowed to cool down by leaving them in the lab condition to return to the ambient temperature. The burning results showed that, by exposing them to a fire flame of up to 300ºC, no serious permanent deflection occurred. It was also noticed that the specimen recovered 93% of 19.2 mm of the deflection caused by burning. The recovered deflection of burned composite SB-RC deck floor at 500ºC was 40% of 77.9 mm of the deflection caused by burning with a res
... Show MoreThis research dealt with shedding light on the nature of material misrepresentations, in addition to knowing the extent to which the quality of accounting information systems contributes to reducing material misrepresentations On the theoretical side, a number of sources were relied upon in dealing with the research problem and presentation of the topic, while in the practical side, it was relied on the questionnaire form, where the research sample was (accountants and auditors), where 50 forms were distributed and 50 were received, and the data was analyzed and hypotheses tested through the program Statistical spss to show the relationship between the variables. The research reached a number of conclusions, the most important of which is t
... Show More<span lang="EN-US">Proper employment of Hybrid Wind/ PV system is often implemented near the load, and it is linked with the grid to study dynamic stability analysis. Generally, instability is because of sudden load demand variant and variant in renewable sources generation. As well as, weather variation creates several factors that affect the operation of the integrated hybrid system. So this paper introduces output result of a PV /wind via power electronic technique; DC chopper; that is linked to Iraqi power system to promote the facilitating achievement of Wind/ PV voltage. Moreover, PSS/E is used to study dynamic power stability for hybrid system which is attached to an effective region of Iraqi Network. The hybrid system
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