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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
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
Biological Evaluation and Theoretical Study of Bi-dentate Ligand for Amoxicillin Derivative with Some Metal Ions
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               In this paper, the complexes of Shiff base of Methyl -6-[2-(diphenylmethylene)amino)-2-(4-hydroxyphenyl)acetamido]-2,2-dimethyl-5-oxo-1-thia-4-azabicyclo[3.2.0]heptane-3-carboxylate (L) with Cobalt(II), Nickel(II), Cupper(II) and Zinc(II) have been prepared. The compounds have been characterized by different means such as FT-IR, UV-Vis, magnetic moment, elemental microanalyses (C.H.N), atomic absorption, and molar conductance. It is obvious when looking at the spectral study that the overall complexes obtained as monomeric structure as well as the metals center moieties are two-coordinated with octahedral geometry excepting Co complexes that existed as a tetrahedral geometry. Hyper Chem-8.0.7

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Publication Date
Wed Nov 24 2021
Journal Name
Iraqi Journal Of Science
Theoretical Study of Nuclear Density Distributions and Elastic Electron Scattering form Factors for Some Halo Nuclei
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The nuclear matter density distributions, elastic electron scattering charge formfactors and root-mean square (rms) proton, charge, neutron and matter radii arestudied for neutron-rich 6,8He and 19C nuclei and proton-rich 8B and 17Ne nuclei. Thelocal scale transformation (LST) are used to improve the performance radial wavefunction of harmonic-oscillator wave function in order to generate the long tailbehavior appeared in matter density distribution at high . A good agreement resultsare obtained for aforementioned quantities in the used model.

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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
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
Study of the Anticancer and Antimicrobial Biological Activity of a New Series of Thiohydantoin Derivatives
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        Recently, some prostate cancer patients have acquired resistance to the second -generation drugs (anzalutamide and apalutamide) prescribed for the treatment of this disease due to the emergence of the F876L mutation, which represents a challenge to modern medicine. In this study, a new series of 2-thiohydantoin derivatives were prepared through the reaction of different derivatives of maleimide (1c-4c) with isothiocyanate derivatives. The prepared compounds were diagnosed using FT-IR,1H-NMR ,13C-NMR, Mass spectra. The prepared series compounds has been studied against prostate cancer cells. The MTT assay was used to determine the activity of the prepared compounds against prostate cancer cells. The da

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Synthesis, Characterization of New Metal Complexes of Co (II), Cu (II), Cd (II) and Ru (III) from azo ligand 5-((2-(1H-indol-2-yl)ethyl) diazinyl)-2- aminophenol, Thermal and Antioxidant Studies
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A novel metal complexes Cu (II), Co (II), Cd (II), Ru (III) from azo ligand 5-((2-(1H-indol-2-yl)
ethyl) diazinyl)-2-aminophenol were synthesized by simple substitution of tryptamine with 2-aminophenol.
Structures of all the newly synthesized compounds were characterized by FT IR, UV-Vis, Mass spectroscopy
and elemental analysis. In addition measurements of magnetic moments, molar conductance and atomic
absorption. Then study their thermal stability by using TGA and DSC curves. The DCS curve was used to
calculate the thermodynamic parameters ΔH, ΔS and Δ G. Analytical information showed that all complexes
achieve a metal:ligand ratio of [1:1]. In all complex examinations, the Ligand performs as a tri

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Publication Date
Tue Aug 01 2017
Journal Name
Journal Of Molecular Structure
Asymmetric 1,3,4-thiadiazole derivatives: Synthesis, characterization and studying their liquid crystalline properties
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Publication Date
Tue Feb 02 2021
Journal Name
International Journal Of Pharmaceutical Research
Antimicrobial Evaluation of Some New Synthesized NHydroxy Phthalimide Derivatives
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In this work, N-hydroxy phthalimide derivatives (NHPID) were synthesized from the nucleuphilic substitution reactions of (NHPI) with different halides (alkyl halides, sulfonyl halides, benzoyl halides and benzyl halides). The products were distinguished using FTIR spectrum and Nuclear magnetic resonsnce (1H-NMR and 13CNMR), in addition to other characteristic methods such as sodium fution for sulfur determination. followed by measuring antibacterial (with different types of gram positive/gram negative bacteria) and antifungal activities of these compounds.

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Charge Transfer studies of some oxadiazole derivatives with different
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the physical paraneters of oxadizole derivaties as donor molecules have been measured the charge transfer and methanol as solvent have been estimated from the electonic spectra

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Publication Date
Thu Mar 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis of Some New Heterocyclic Compounds Via Chalcone Derivatives
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  The chalcones 1( a,b) were prepared by the reaction of  2- acetyl benzofuran with two aromatic aldehydes in the presence of alkaline media. These chalcones are used as starting material to obtain the  desired heterocyclic: pyrazolin, isoxazoline, pyrimidinthion, pyrimidinone, cyclohexanone and indazole derivatives. The structure of newly synthesized heterocyclic compounds were established on the basis of  their melting points, elemental analysis(C.H.N), FTIR and 1HMNR (for some of them) spectral data . The synthesized compounds have been screened for their antibacterial activities, they exhibited good antibacterial activity against Escherichia coli (G-) and Staphylococus aureus (G+) . 

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Synthesis of some Schiff's bases derivatives from aminoazo compounds
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Reaction of,2- [( 4- amio phenyl ) diazenyl] 1,3,4- thiadiazole -5- thiol (S1) with p- chlorobenzeldehyde,3,4 – dimethoxy benzaldehyde and pyrrol-2- carbonxaldehyde gave -5- [{4-(4-chlorobenzylidene amino) phenyl} diezenyl]-1,3,4- thiadiazole-2- thiol (S2),5-[{ 4-[(3,4- dimethoxybenzyldene )amino phenyl ] diazenyl)-1,3,4- thiadiazole-2-thiol,(S3) and -5- [4-(1,H – pyrrol -2- yl- methylene)amino phenyl] diazenyl)-1,3,4- thiadiazole-2- thiol (S4) respectively as schiff's bases compounds. On the same route-2-[(4-amino-1- naphthyl ) diazenyl] -1,3,4- thiadiazole -5- thiol (S5) reacts with –p- chloro benzaldehyde and –m- nitrobenzaldehyde to give the follwing schiff's bases -5-[{ 4-(4- chloro benzylidene ) amino -1- naphthyl} diazenyl]

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