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

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

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 st...

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Bibliographic Details
Main Authors: Kazeri-Shandiz Shima, Beyramabadi Ali S., Morsali Ali
Format: Article
Language:English
Published: Serbian Chemical Society 2018-01-01
Series:Journal of the Serbian Chemical Society
Subjects:
halofuginone
DFT
PCM
tautomerism
γ-Fe2O3 nanoparticle
carbon nanotubes
Online Access:http://www.doiserbia.nb.rs/img/doi/0352-5139/2018/0352-51391700100K.pdf

Internet

http://www.doiserbia.nb.rs/img/doi/0352-5139/2018/0352-51391700100K.pdf

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