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MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS
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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.

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Publication Date
Thu Jan 01 2026
Journal Name
Journal Of Global Pharma Technology
Synthesis, Physiochemical and Thermal Study of Some Transition Metal Complexes with Chelating Ligand and Study their Theoretical Treatments
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Complexes of Cr+3, Ni+2 and Cu+2 with the ligand 2-(p- nitrobenzoyl) thiobenzimidazol) (L) were prepared and characterized by FT-IR ,UV-Visible, TG analysis ,Atomic absorption spectroscopy , Molar conductivity and magnetic moments measurements .The general formula has been suggested for all the prepared complexes [Cr(L)2Cl2]Cl.4H2O, [Ni(L)2(H2O)2]Cl2.2H2O and [Cu(L)2(H2O)2]Cl2.2C2H5OH to be an octahedral geometry. A theoretical treatment of these compounds in gas phase was done using HyperChem.8.7 program. Semi –empirical PM3 method was performed to evaluate the ∆H° ƒ, ∆ Eb and ∆ET for all compounds, also vibration frequencies, electronic spectra and electrostatic potential HOMO and LUMO energies for the ligand was estimated to de

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis, Spectral Studies, and Theoretical Treatment of some New Metal Complexes with Tridentate Ligand (Schiff and Mannich Base)
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New metal ions complexes of tridentate ligand (1-((dicyclohexylamino) methyl)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrzol-4-ylimino) indolin-2-one) have been synthesized and characterized by chemical-physical analysis. The ligand acts as a tridentate for the complexation reaction with all metal ions. The new complexes, possessing the general formula [M(L)Cl]Cl where M=[Ni(II), Cu(II), Zn(II), Pd(II), Cd(II), Pt(IV) and Hg(II) ] ,show tetrahedral geometry. All complexes ,except Pd(II) complex which has a square planar geometry and Pt(IV) which show an octahedral geometry. The geometry of the prepared compounds has been proposed in another method theoretically by using one of the calculation molecular programs (Hype

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Publication Date
Sun Mar 29 2026
Journal Name
Russian Journal Of General Chemistry
Synthesis and Study of Antibacterial Activity of Some New Imides Derivatives Containing 1,3,4-Thiadiazole
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Publication Date
Thu Mar 30 2006
Journal Name
College Of Islamic Sciences
The novel of the innovator and its impact on the differences of jurists
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Praise be to God, Lord of the worlds, and prayers and peace be upon our master and beloved Muhammad, the wise guide and great teacher, the guide to a straight path, the one sent as a mercy to the worlds, and upon his good and chosen family, his chosen companions, the working scholars, and those who follow them in righteousness until the Day of Judgment.

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One of the important controversial topics shared between the sciences of the Noble Hadith and the Fundamentals of God is the issue of the innovator in terms of accepting and rejecting his narration and testimony, and the difference in it leads to disagreement in many branches of jurisprudence that were based on texts narrated by innovated narrators or those accu

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Publication Date
Tue Jan 01 2019
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees19gr
Theoretical study for the calculation of some attenuation parameters of polymeric composites
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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Theoretical Study of The Heating Effect of Laser Radiations on SiUcaGlass Systems
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A theoretical study has been proposed to investigate the effects of different laser radiations (Nd - glass, DF and C02) as a heating source on different glass samples (Optical glass, Bk - 7 and Soda - lime glass) and different waves lengths (10.6, 3.8, 1.6) ???. The heat changes as which are resulted due irradiation with laser sources have been determined by using the one dimension mathematical relation as a function of time (t) and depth (z). The results of the study show ed that the irradiation with C02 laser had a greater effect than DF laser, while the effects of Nd - glass laser were minimal with a power density of (1.8*10?? w/m2) within atime(l^sec).(Forboth Kinds) The change in the temperatures were not exceeded than (70"K) in all sa

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Publication Date
Thu Dec 01 2016
Journal Name
Journal Of Al-nahrain University-scienc
Synthesis and Characterization of Some Anti-bacterial Active Transition Metal Complexes of N'-[2-(2-Phenyl hydrazinyl) Phenyl] Benzothiohydrazide
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Publication Date
Sun Nov 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Theoretical and experimental studies for different compounds to calculate: electronic transfer, energy gap and NLO properties
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This work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.

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Publication Date
Tue Jul 01 2008
Journal Name
D
Synthesis and Identification of Some New Derivatives of Schiff bases Compounds and study their Biological activity
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A new series of Schiff bases compounds , containing an azomethine linkage was synthesized and expected to be biologically active .The structures of these compounds were identified by IR , Uv/vis spectra , melting points and followed by T.L.C.The biological activity of these compounds was studied

Publication Date
Tue Jun 20 2023
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Antioxidant Activity of New Azo Ligand and Some Metal Complexes of Tryptamine Derivatives
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