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 are antiviral medicines termed Oseltamivir derivatives. The Protein Data Bank is used to obtain the structure of the protein that has to be inhibited
KE Sharquie, SA Al-Mashhadani, AA Noaimi, WB Al-Zoubaidi, Our Dermatology Online/Nasza Dermatologia Online, 2015 - Cited by 10
In this work, we synthesized thirteen compounds of 1-(2-furoyl)thiourea derivatives 1-13 by conversion of 2-furoyl chloride to 2-furoyl isothiocyanate by reacting it with potassium thiocyanate in dry acetone in a quite short reflux time then, in the same pot, different of (primary and secondary amines) were added individually to achieve thiourea derivatives. The products were characterized spectroscopically using (FT-IR, 1H NMR and 13C NMR) techniques. Some of them were evaluated as antioxidant agents using DPPH radical scavenging method, and all were examined theoretically as enzyme inhibitors against Bacillus pasteurii urease (pdb id: 4ubp) and by studying molecular docking using Autodock (4.2.6) software.
A new Mannich base ligand was prepared by reacting the 2-chloro.-N-(5-mercapto-1, 3, 4-thiadazol -2-yl) acetamide and Piperidine in the presence (formaldehyde) (L) ligand. A series of ligand complexes were prepared from (L) with the metal ion Co (II), Ni (II), Cu (II), Pd (II), Pt (IV), and Au (III). Various spectroscopic techniques such as C.H.N.S, FTIR, UV-VIS, , 1HNMR, 13CNMR, Magnetic moment, and molar conductivity successfully characterize the obtained compounds. The M: L ratio was determined using the molar ratio method in solution. All prepared compounds' antibacterial and antifungal activity was studied against two types of bacteria and one type of fungi at a rate of 0.02M. The standard ΔH° f and ΔEb of the ligands an
... Show MoreThe pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi
... Show MoreDiazotization reaction between 1-(2,4,6-Trihydroxy-phenyl)-ethanone and diazonium salts was carried out resulting in ligand 4-(3-Acetyl-2,4,6-trihydroxy-phenylazo)-N-(5-methyl-isoxazol-3-yl)-benzenesulfonamide, this in turn reacted with the next metal ions (V4+ , Cr3+ , Mn2+ and Cu2+) forming stable complexes with unique geometries such as (Octahedral for both Cr3+ , Mn2+ and Cu2+ ,squar pyramidal for V4+). The creation of such complexes was detected by employing spectroscopic means involving ultraviolet-visible which proved the obtained geometries, fourier transfer proved the formation of azo group and and the coordination with metal ion through it. Pyrolysis (TGA & DSC) studies proved the coordination of water residues with me
... Show MoreThere is a continuous and massive need for newer cephalosporins that should have resistance against β-lactamases and can be used orally. An approach of using cephalexin, as a well-studied and potent antibacterial compound is considered to prepare new designed derivatives. These derivatives include the incorporation of amino acid moiety linked through an amide bond with the α-amino group of cephalexin. Certain aliphatic amino acids were used, such as glycine, alanine, valine and proline. The chemical structures of these derivatives were confirmed by IR spectroscopy and elemental analyses. All the synthesized compounds were subjected for preliminary evaluation of antimicrobial activity using well diffusion method, against certa
... Show MoreOxazine and quinazoline has a very important in organic chemistry especially in hetero cyclic fields. this research consist the preparation of 4H,4'H-2,2'-bibenzo[d][1,3]oxazine-4,4'-dione compound (1) from di acid chloride with 2-aminobenzoic acid in pyridine as solvent to give compound (2) 3,3'-diamino-2,2'- biquinazoline-4,4'(3H,3'H)-dione .compound 2 include free amino group .this compound was reacted with maleic and phthalic anhydride for synthesized of cyclic imide compounds (3,4).another reaction for compound 2 with some substituted aromatic aldehyde for prepared of some novel Schiff bases (5-9) contains quinazoline ring. compound 1 was treated with sulfathiazole and sulfadiazine for synthesized of sulfa compounds contains sulf
... Show More Sixteen new complexes with the general formula [M(L)2(H2O)2] were prepared resulting from the reaction of the two new Schiff base ligands, which are: - L1= (E)-5-((2-hydroxybenzylidene)amino)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one) L2 = (E)-5-((2-hydroxy-3-methoxybenzylidene)amino)-2-phenylpyrazolidin-3-one) With divalent metal ions (manganese, cobalt, nickel, copper, zinc, cadmium, mercury) and (tetravalent platinum). Ligands was derived from the reaction of the amine (5-amino-2-phenyl-2,4-dihydro-3H-pyrazol-3-one) with Salicylaldehyde and ortho-vanillin, which is linked to the metal ions via the nitrogen atoms are the isomethene group and the oxygen is the hydroxide group of t
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