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 research aims to test the effect of the behavioral factors (intangible) represented by an explanatory variable represented by organizational silence and a responsive variable of quality of Function life. The problem was the negative effects of the organizational silence on the morale of the employees and consequently their performance and the quality of function life. To collect the data and information needed to measure the two variables of research conducted in the health center / Sulaikh by taking a sample of (40) employees to test the hypotheses of research through the survey of their views, using statistical tools non parametric using the program. The most important recommendations were the establishment of training workshops fo
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The advertising mail is considered as one of potential tools that followed to transfer the printed messages to the consumers and public customers whom are located at homes or works. This type of advertising is preferable due to the zero expense to receive the announcements of products, which became recently one of the successful procedures to create new customers and keep them in touch with direct communication. It is also possible to send them to specific group of people who can be classified by the advertisers to select even by name their own clients to give the personality to the clients for a long term of communication.
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... Show MoreThis study aims to identify the impact of using the infrastructure of the Information Technology (IT) on the performance of human resources in the public universities. This process is done by doing research in the size, quality, and efficiency of the performance, also speed of achievement and simplification of procedures. Diyala University was chosen for the diagnosis through the opinions and attitudes of its employees. Consequently, suggestions that contribute to improve the performance of the employees and thus its overall performance are obtained. Another objective of this study is identifying the human resources which are currently used in academic institutions and educational services systems because the significant role of th
... Show MoreSports management is a fundamental pillar that supports sports institutions and plays a pivotal role in achieving advanced levels of success in talent development. The Talent Development Project is one of the key strategic initiatives of the Ministry of Youth and Sports. This study compares department heads with effective managerial competence to those with ineffective competence to highlight differences in performance quality. Through this comparison, the urgent need to assess the administrative performance skills of the heads of sports talent departments becomes evident, particularly their ability to lead and manage the Sports Talent Development Project. The objective is to identify strengths and weaknesses, establish a clear framework fo
... Show MoreMixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5- trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion (𝐶𝑂 ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional th
... Show MoreMixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5-trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion ( ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional theory (DFT) calcul
... Show MoreTwo dwarf snakes were discovered, Eirenis thospitis Schmidtler & Lanza from Sereen mountain, north east of Arbil and E. rothii Jan from Saffin mountain North of Arbil city North of Iraqi Kurdistan. Supported by description and important notes on variation. In addition summarized list for 9 species of the genus Eirenis Jan in Iraq is also presented.