In this study lattice parameters, band structure, and optical characteristics of pure and V-doped ZnO are examined by employing (USP) and (GGA) with the assistance of First-principles calculation (FPC) derived from (DFT). The measurements are performed in the supercell geometry that were optimized. GGA+U, the geometrical structures of all models, are utilized to compute the amount of energy after optimizing all parameters in the models. The volume of the doped system grows as the content of the dopant V is increased. Pure and V-doped ZnO are investigated for band structure and energy bandgaps using the Monkhorst–Pack scheme's k-point sampling techniques in the Brillouin zone (G-A-H-K-G-M-L-H). In the presence of high V content, the ban

Antiviral medications may be the best choices for COVID-19 treatment until particular therapeutic treatments become available. Tamiflu (oseltamivir) is a neuraminidase inhibitor licensed for the management and defense against influenza types A and B. Oseltamivir-based medication combinations are currently being used to treat COVID-19 patients who also have the new coronavirus 1 SARS-CoV-2. 1 Oseltamivir administration was related with a less time spent in the hospital, quicker recovery 1 and discharge, and a decreased mortality rate. Docking is a modern computational method for identifying a hit molecule by assessing the binding ability of molecular medicines within the binding target pocket. In this work, we chose 21 ligand compounds that

This study outlines the synthesis of substituted 1,2,4-triazole derivatives through the cyclization reaction of thiourea derivatives. The process begins with the reaction of different halides with KSCN to produce isothiocyanate derivatives. then followed by a reaction with isonicotinic acid hydrazide to yield thioureas (1-6), with a yield rate of (72-88%). Then, compounds (1-6) were treated with alkaline medium 4 N (NaOH) to produced 1,2,4-triazole derivatives (7-12) with a yield (51-69%).The structure of the prepared compounds was characterized using FTIR,1HNMR and 13CNMR spectroscopy. Some of the synthesized compounds were tested for antimicrobial activity when, compound 9 showed strong activity against gram positive bacteria (Sta

The current study includes 144 samples were 106 bacterial samples belonging to the clinical sources, 38 bacterial samples belonging to the environmental sources to investigate the presence of bacteria P. aeruginosa. The results of diagnosis clarified that there are 45 bacterial isolates belonging to the bacterium P. aeruginosa The examination of the sensitivity of all bacterial isolates was done for elected 45 isolation towards the 11 antibiotic by spread method on the dishes. The results showed that the resistance ratio toward Cefixim, Cefotaxim, Tetracycline, Amoxicillin, Cloxacillin, Methicillin, Erythromycin and Naldixic acid was 77.7, 73.3, 84.4, 82.2, 80, 77.7, 77.7 and 73.3 respectively, While most isolates were sensitive to all o

The historical center's landscape suffers from neglect, despite their importance and broad capabilities in enhancing the cultural value of the historical center, as landscape includes many heterogeneous human and non-human components, material and immaterial, natural and manufactured, also different historical layers, ancient, modern and contemporary. Due to the difference in these components and layers, it has become difficult for the designer to deal with it. Therefore, the research was directed by following a methodology of actor-network theory as it deals with such a complex system and concerned with an advanced method to connect the various components of considering landscape as a ground that can include various elements and deal wi

This research included the preparation of 2-mercaptobenzoxazole (N1) by the reaction of ortho-aminophenol with carbon disulfide in an alcoholic potassium hydroxide solution. The 2-mercapto benzoxazole (N1) was then treated with hydrazine to obtain the 2-hydrazino benzoxazole (N2). A number of hydrazones (N3-N5) were prepared through the reaction of N2 with different benzaldehydes. The compound (N6) was also prepared whereby the ring closing of hydrazone (N3) using chloroacetylchloride, while the compound (N7) was prepared by treating 2-hydrazino benzoxazole with acetylacetone. When the compound (N1) was treated with formaldehyde, it afforded the compound (N8). Also, the N9 was obtained from the reaction of N1 with chloroacetic acid in th

A new novel series of metalcomplexes are prepared from reactions between 2-benzoylthio- benzimidazole (L) with metal salts of Co (II) , Fe(III) and Rh (III) , while Pd(II) complex was obtained by mixing ligandsof 2-benzoylthiobenzimidazole (L) as primary ligand and bipyridine (L^/)as secondary ligand as well as palladium chloride as metal salt in an ethanoic medium. The geometry of these compounds were identified using C.H.N.microanalysis, Ultraviolet–visible, Fourier transforms infrared, magnetic susceptibility, molar conductivity and flame atomic absorption (A.A). From the dataobtained by these spectral analyses, the molecular structures for Rh and Fe complexes were proposed to be octahedral geometry. A square planar const

Non-steroidal anti-inflammatory drugs (NSAIDs) contain free –COOH which thought to be responsible for the GI irritation associated with all traditional NSAIDs. The esterification of this group is one of an approach to ultimate aim for reduce the gastric irritation; so in this study we synthesized and preliminarily evaluated new ester compounds as new analogues with expected selectivity toward COX-2 enzyme. Synthetic procedures have been successfully developed for the generation of the target compounds (III a and b). The synthetic approach involved multi-steps procedures which include: Synthesis of 4-hydroxy benzene sulphonamide ( I b ), synthesis of Naproxen and Ibuprofen acyl chloride and then reacting them with 4-hydroxy benzene sulphon

The study involved preparing a new compound by combining Schiff bases generated from compounds for antipyrine, including lanthanide ions (lanthanum, neodymium, erbium, gadolinium, and dysprosium). The preparation of the ligand from condensation reactions (4-antipyrinecarboxaldehyde with ethylene di-amine) at room temperature, and was characterization using spectroscopic and analytical studies ( FT-IR, UV-visible spectra, ¹H-NMR, mass spectrometry, (C.H.N.O), thermogravimetric analysis (TGA), in addition to the magnetic susceptibility and conductivity measurement of the synthesis complexes, among the results we obtained from the tests, we showed that the ligand behaves with the (triple Valence) lanthanide ions, the multidentate