Geometry, tautomerism and non-covalent interactions of the drug halofuginone with the carbon-nanotube and γ-Fe2O3 nanoparticles: A DFT study | Zendy

Shima Kazeri-shandiz | Zendy; S. Ali Beyramabadi | Zendy; Ali Morsali | Zendy

Open Access

Geometry, tautomerism and non-covalent interactions of the drug halofuginone with the carbon-nanotube and γ-Fe2O3 nanoparticles: A DFT study

Author(s) -

Shima Kazeri-shandiz,

S. Ali Beyramabadi,

Ali Morsali

Publication year - 2017

Publication title -

journal of the serbian chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.227

H-Index - 45

eISSN - 1820-7421

pISSN - 0352-5139

DOI - 10.2298/jsc170608100k

Subject(s) - tautomer , intramolecular force , intermolecular force , conformational isomerism , non covalent interactions , carbon nanotube , computational chemistry , density functional theory , materials science , covalent bond , nanoparticle , chemistry , crystallography , hydrogen bond , nanotechnology , molecule , stereochemistry , organic chemistry

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. Noncovalent interactions of the H1a conformer with the armchair (5,5) single-wall carbon nanotubes and ?-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 ?-Fe2O3 nanoparticles and halofuginone.

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