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.
This study examines strategies of cultural domestication in Muravyov and Kistyakovsky’s Russian translation of (The Fellowship of the Ring). It documents transformations of character names, toponyms, dialogues, and cultural references, highlighting systematic Russification and the infusion of Soviet political commentary that reshape the text into cultural rewriting.
This research aims to know the role of transformational leadership in the organizational success of the College of Education at Samarra University. The researcher adopted the analytical descriptive method in analyzing the research problem. The research included two main hypotheses that resulted in four hypotheses that were subjected to statistical tests. A sample of (54) The researcher used the survey method as a main tool for collecting data and information as well as visits and structured interviews that took place during the period of application. The research reached a set of conclusions and recommendations among the conclusions that there is an art relationship There is a strong and moral impact between transformational lead
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The research aims to identify the strategic leadership and its role in activating the Organisational Performance, which is an analytical study of the views of the heads of scientific departments at General Authority of groundwater researcher's quest focused towards building a theoretical framework suitable for strategic leadership and performance Organisational and itُs dimensions.To achieve the aims of the research is designed to identify the researcher included (35) items to collect the raw data from the research sample consisting of 33 of the heads of departments. Data was collected by questionnaire, field visits, interviews and some official documents to complete the search data. It has also been used a numb
... Show MoreThe new ligand [N1,N4-bis((1H-benzo[d]Glyoxalin-2-yl)carbamothioyl)Butanedi amide] (NCB) derived from Butanedioyl diisothiocyanate with 2-aminobenz imidazole was used to prepare a chain of new metal complexes of Cr(III), Mn(II), Co(II), Ni(II), Cu(II), Pd(II), Ag(I), Cd(II) by general formula [M(NCB)]Xn ,Where M= Cr(III), n=3, X=Cl; Mn(II), Co(II), Ni(II), Cu(II), Pd(II), Cd(II) ,n=2 , X=Cl; Ag(I), n=1, X=NO3. Characterized compounds on the basis of 1H, 13CNMR (for (NCB), FT-IR and U.V spectrum, melting point, molar conduct, %C, %H, %N and %S, the percentage of the metal in complexes %M, Magnetic susceptibility, thermal studies (TGA),while its corrosion inhibition for mild steel in Ca(OH)2 solution is studied by weight loss. These measureme
... Show MoreObjective: The aim of this study was to compare the marginal microleakage between bulk-fill, preheated bulk-fill, and bulk-fill flowable composite resins above and below cemento-enamel junction (CEJ) using micro-computed tomography. Methods: Sixty freshly extracted premolar teeth were prepared with a slot shaped cavities of a total of 120 Class II: 3mm (bucco-lingual), 2mm (mesio-distal) with mesial-gingival margin located 1mm coronal to CEJ, and distal gingival margin located 1mm apical to the CEJ. The samples were randomly divided into two main groups according to the restorative material (Tetric EvoCeram and 3M Filtek), and each group was further sub-divided into three subgroups according to the consistency (bulk fill, preheated bulk fil
... Show MoreAn abstract is a brief summary of a research article, thesis, Schiff base ligand (L) was prepared by the reaction of 4-aminantipyrine with o-phenylenediamine, the prepared ligand characterized by Micro elemental Analysis, FT. IR, UV-Vis, and 1H,13C-NMR spectroscopy.complexes of Mn(II), Co(II), Ni(II), Cu(II) and Hg(II) with Schiff base and 1,10-phenanthroline (Phen) have been investigated in aqueous ethanol with (1:1:1) (M:L:Phen). The prepared complexes were characterized using flame atomic absorption, (C. H. N) Analysis, FT. IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. From the obtained data the octahedral structure was suggested for all complexes. The biological screening effects o
... Show More120 samples were collected from children (ages between new born and 10 years) who infected with oral thrush. The results revealed that the Minimum Inhibitory Concentration (MIC) and Minimum Fungicidal Concentration (MFC) of extracted oil of lemon grass against C.albicans, C.tropicalis, C.keyfr, C.glabrata and C.guilliermondii were 1.25,1.25,1.25,2.5 and 2.5µl/ml and 2.5, 2.5, 2.5, 5 and 5 µl /ml respectively. while the (MIC) and (MFC) for the extraction oil of thyme against C.albicans, C.tropicalis, C.keyfr, C.glabrata and C.guilliermondii were 0.6, 0.6, 1.25, 1.25, and 1.25µl/ml and 1.25, 1.25, 2.5, 2.5, and 2.5µl/ml respectively . While the value of (MIC) and (MFC) for Nystatin against Candida species were 32 and 64 µg
... Show MoreThe research includes the preparation of several complexes of the internal transition elements lanthanide (Ln = La, Nd, Er, Gd, and Dy) containing the 4f shell, with Schiff bases resulting from condensation reactions between 4-antipyrinecarboxaldehyde and 2-aminobenzothiazoles. Schiff's base was identified using FTIR spectra, UV-vis spectroscopy, elemental microanalysis CHNSO, nuclear magnetic resonance, mass spectrometry, and TGA thermal analysis. The complexes were studied and identified with elemental microanalysis CHNSO, FTIR spectroscopy, UV-vis spectroscopy, TGA thermal analysis, conductivity measurement, and magnetic sensitivity. The result showed that these complexes were classified as homogeneous bidentate complexes with th
... Show MoreThe research work is "The passive voice as a grammatical phenomenon in four selected textbooks". The research deals with the grammatical phenomenon passive in German. The research consists of two parts, the theoretical and the empirical part. The present research work is divided into 3 sections:
The first section includes the definition of passive, passive types, process passive, state passive, passive with modal verbs, and other types of passive. The second section provides illustrations of the four selected textbooks. The third chapter presents the passive voice in textbooks, namely German language teaching for foreigners by Dora Schulz and Heinz Griesbach, Delfin von Aufderstrasse H. and others, Em von Balme, M. and others and
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