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/Title ({Geometry, tautomerism and non-covalent interactions of the halofuginone drug with the carbon-nanotube and $\\gamma$-Fe2O3 nanoparticles: A DFT study})
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{Geometry, tautomerism and non-covalent interactions of the halofuginone drug with the carbon-nanotube and $\gamma$-Fe2O3 nanoparticles: A DFT study}
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Shima Kazeri-Shandiz
Ali Beyramabadi
Ali Morsali
Halofuginone is a potential anti-malarial drug, which could exist as three possible tautomers. Herein, using density functional theory (DFT), and handling the solvent effects with the PCM model, the tautomerism of halofuginone was investigated. Intramolecular H-bonds play an important role in the stability of the tautomers. The conformer H1a is the most stable. Non-covalent interactions of the H1a conformer with the armchair (5,5) single-wall carbon nanotubes and $\gamma$ -Fe2O3 nanoparticles were explored in several manners. The most stable form of them was determined. The intermolecular H-bonds play a substantial role in the energy behavior of the interaction between $\gamma$ -Fe2O3 nanoparticles and halofuginone.
10.2298/JSC170608100K
application/pdf
Article
Shima Kazeri-Shandiz
Ali Beyramabadi
Ali Morsali
Kazeri-Shandiz2018
10.2298/JSC170608100K
:C$backslash$:/Users/Dekanski/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Kazeri-Shandiz, Beyramabadi, Morsali - 2017 - Geometry, tautomerism and non-covalent interactions of the halofuginone drug with the carb.pdf;:04_5286_5076.pdf:PDF
Journal of the Serbian Chemical Society
mar
03
285--303
{Geometry, tautomerism and non-covalent interactions of the halofuginone drug with the carbon-nanotube and $\gamma$-Fe2O3 nanoparticles: A DFT study}
http://www.doiserbia.nb.rs/Article.aspx?ID=0352-51391700100K
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2018
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