The 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 antivirals against SARS-CoV-2 and that these findings should be followed by further preclinical and clinical trials to determine the safety, usefulness and feasibility of the compounds.
The synthesized ligand (3-(2-amino-5-(3,4,5-tri-methoxybenzyl)pyrimidin-4-ylamino)-5,5-dimethylcyclohex-2-enone] [H1L1] was characterized via fourier transform infrared spectroscopy (FTIR), 1H, 13C – NMR, Mass spectra, (CHN analysis), UV-vis spectroscopic approaches. Analytical and spectroscopic techniques like chloride content, micro-analysis, magnetic susceptibility UV-visible, conductance, and FTIR spectra were used to identify mixed ligand complexes. Its (ML13ph) mixed ligand complexes [M= Co (II), Ni (II), Cu (II), Zn (II), and Cd (II); (H1L1) = β-enaminone ligand=L1 and (3ph) =3-aminophenol= L2]. The results demonstrate that the complexes are produced with a molar ratio of M: L1:L2 (1:1:1). To generate the appropriate compl
... Show MoreThe aim of the work is synthesis and characterization of new bidentate chalcone ligand type (NO):[(E)-1-(3-aminophenyl)-3-(4-chlorophenyl) prop-2-en-1-one] [H2L], from the reaction of 3-amino acetophenone with 4-chloro benzaldehyde to produce the ligand [H2L], the reaction was carried out in ethanol as a solvent under stirring. The prepared ligand [H2L] was characterized by FT-IR, UV-Vis spectroscopy, 1H, 13C-NMR spectra, Mass spectra, (C.H.N) and melting point. The complexes of ligand [H2L] were prepared with metal ion M(Π).Where M(Π) = (Mn ,Co ,Ni and Cu) at reflux ,using ethanol as a solvent and KOH as a base with molecular formula [M (H2L)2] +2 where: H2L= (C15H12NOCl). All the complexes were characterized by spectroscopic met
... Show MoreEven though in recent decades a bulk of studies have been accomplished on the use of communicative language teaching (CLT) in English as a foreign language (EFL) environments, fairly a limited numbers of studies precisely dealt with investigating the attitudes of language teachers, students and supervisors concerning the principals of CLT in the context of Iraq. Henceforth, this study was designed to delve into the attitudes of teachers, learners and supervisors about the implementation. To this end, the study was accomplished using a mixed method design. The present study was carried out in two phases: designing and using a questionnaire plus interviewing the teachers, students and supervisors (51 language learners, 41 teachers and
... Show MoreMixed ligand complexes of bivalent metal ions, viz; Co(II), Ni(II), Cu(II) and Zn(II) of the composition [M(A)2((PBu3)2]in(1:2:2)(M:A:(PBu3). molar ratio, (where A- Anthranilate ion ,(PBu3)= tributylphosphine. M= Co(II),Ni(II),Cu(II) and Zn(II). The prepared complexes were characterized using flame atomic absorption, by FT-IR, UV/visible spectra methods as well as magnetic susceptibility and conductivity measurements. The metal complexes were tested in vitro against three types of pathogenic bacteria microorganisms: (Staphylococcus, Klebsiella SPP .and Bacillas)to assess their antimicrobial properties. Results. The study shows that all complexes have octahedral geometry; in addition, it has high activity against tested bacteria. Based on th
... Show MoreThe current work reports a new Schiff base [N1-benzylidenebenezene-1,2-diamine(L) = C20H16N2] has been synthesized from benzaldehyde (C6H5CHO) and O- aminoaniline (O-C6H4(NH2)2. Metal mixed ligand complexes of the Schiff base were prepared from chloride salts of Zn(II), Cd(II) and Hg(II) in ethanol and 8-hydroxyquinoline(8HQ)(C9H7NO) containing sodium hydroxide. All the complexes were characterized on the basis of their; FT-IR and U.V spectra, melting point, molar conductance, and determination of the percentage of the metal in the complexes by flame (AAS). In the all complexes, (8HQ) behaves as a bidentate ligand as primary ligand through –-OH phenolic group and –N groups of pyridine group. Also, the prepared ligand (L) was bidentate i
... Show MoreA field experiment was carried out in Horticulture Department / Collage of Agricultur e/University of Baghdad to study influence of adding ascorbic acid(asa) and bread yeast extract in snap bean cv.primel under irrigation with saline water using sodium chloride salt (NaCl) during spr ing season of 2016 .A factorial experiment using Randomized Complete Block Design( RCBD) with three replications wereconducted . The first factor includes three treatments of salinity which were tap water ( S0), 4ds.m-1(S1) and 8ds.m-1 (S2) . The second factor includes three treatments which were control treatment without any adding (C) ,ascorbic acid 0.3g.l-1( A ) and yeast extract 12g.l -1( Y ). Results showed significant and gradually decreases in all studie
... Show MoreMixed ligand complexes of bivalent metal ions, viz; Co(II), Ni(II), Cu(II) and Zn(II) of the composition [M(A)2((PBu3)2]in(1:2:2)(M:A:(PBu3). molar ratio, (where A- Anthranilate ion ,(PBu3)= tributylphosphine. M= Co(II),Ni(II),Cu(II) and Zn(II). The prepared complexes were characterized using flame atomic absorption, by FT-IR, UV/visible spectra methods as well as magnetic susceptibility and conductivity measurements. The metal complexes were tested in vitro against three types of pathogenic bacteria microorganisms: (Staphylococcus, Klebsiella SPP .and Bacillas)to assess their antimicrobial properties. Results. The study shows that all complexes have octahedral geometry; in addition, it has high activity against tested bacteria. Based on th
... Show Moresolid state reaction technique (SSR) was used to prepare high-Tc phase in superconductors the effect of additional Pb to was investigated it has been found
Drug nanocrystals are nanoscopic crystals of the parent compound with dimensions less than 1 µm. A decrease in particle size will lead to an increase in effective surface area in the diffusion layer, which, in turn, increases the drug dissolution rate. Drug nanocrystals are one of the most important strategies to enhance the oral bioavailability of hydrophobic drugs.
Cefixime is the first member of what is generally termed the third generation orally active cephalosporins. These third generation cephalosporins are distinct from the older β-lactam antibiotics in their intensive antibacterial activity against a wide range of gram-negative bacteria.
The aim of this study is to prepare nanocrystals of cefixime as a caps
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