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

Shima Kazeri-Shandiz, S. Ali Beyramabadi, Ali Morsali

Abstract


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 γ-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 γ-Fe2O3 nanoparticles and halofuginone.


Keywords


halofuginone; DFT; PCM; tautomerism; γ-Fe2O3 nanoparticle; carbon nanotube

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DOI: https://doi.org/10.2298/JSC170608100K

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