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.
Frictional resistance occurs whenever sliding happens, negatively impacting treatment outcomes and duration. It is a clinical challenge and must be dealt with efficiently to achieve the best orthodontic results. Aims of this study: compare and evaluate the static frictional forces under the wet condition to mimic the oral environment produced by using a polycrystalline ceramic bracket, monocrystalline ceramic bracket, 0.014 of an inch nickel-titanium (Rhodium coated archwires, and ilusio aesthetic archwires), and 0.019 x 0.025 of an inch stainless steel (Rhodium coated archwires, and ilusio aesthetic archwires). Ninety-six aesthetic brackets (48 monocrystalline and 48 polycrystalline brackets) were used and stored in different incub
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The purpose of this research is to improve the organizational performance of the Oil Projects Company by adopting an approach to strategic change، and finding appropriate solutions to the problems facing the company. The researcher adopted in designing his research by conducting a survey of previous literature that dealt with approaches to strategic change، as the results of the survey showed that most researchers agree on the approach of renewal and modernization، Which formed a starting point for the researcher to identify the extent of the company's management interest in renewal and modernization to improve its level of performance، and the quality of the procedures followed on the ground that is related to
... Show MoreIn this paper, the Magnetohydrodynamic (MHD) for Williamson fluid with varying temperature and concentration in an inclined channel with variable viscosity has been examined. The perturbation technique in terms of the Weissenberg number to obtain explicit forms for the velocity field has been used. All the solutions of physical parameters of the Darcy parameter , Reynolds number , Peclet number and Magnetic parameter are discussed under the different values as shown in plots.
An experimental and numerical study has been carried out to investigate the heat transfer by natural convection and radiation in a two dimensional annulus enclosure filled with porous media (glass beads) between two horizontal concentric cylinders. The outer cylinders are of (100, 82 and70mm) outside diameters and the inner cylinder of 27 mm outside diameter with (or without) annular fins attached to it. Under steady state condition; the inner cylinder surface is maintained at a high temperature by applying a uniform heat flux and the outer cylinder surface at a low temperature inside a freezer. The experiments were carried out for an annulus filled with
glass beads at a range of modified Rayleigh number (4.9 ≤ Ra≤ 69), radiation
This work is devoted to define new generalized gamma and beta functions involving the recently suggested seven-parameter Mittag-Leffler function, followed by a review of all related special cases. In addition, necessary investigations are affirmed for the new generalized beta function, including, Mellin transform, differential formulas, integral representations, and essential summation relations. Furthermore, crucial statistical application has been realized for the new generalized beta function.
The Rwandan author of comfort chests and verse pleasure of the most important historians of the Seljuks in the sixth century AH / twelfth century and belongs to the mostly ethnic scientists family has won favor with the Sultans of the Seljuks until he became the most famous Markhém is his main source of research sources with respect to the political and social history the Seljuks and the relationship of the Seljuk sultans of the Abbasid caliphs in Baghdad.
The book included the history of the Seljuks from the time of statehood in the fifth century AH / atheist century AD until the death of the Sultan Tgrl bin Arslan year 590 AH / 1193 AD and then shed Akhawarzmeyen, and touched the author at the end of the book in separate chapters t