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


The Halofuginone is a potential antimalarial drug, which could exist as three possible tautomers. Herein, using density functional theory (DFT), and handling the solvent effects with the PCM model, tautomerism of the Halofuginone has been investigated. Intramolecular H-bonds have important role in stability of the tautomers. The H1a is the most stable tautomer. Non-covalent interactions of the H1a tautomer with the armchair (5,5) single-wall carbon nanotube and  the γ-Fe2O3 nanoparticle  were explored in several manners. The most-stable form of them was determined. The intermolecular H-bonds have substantial role in energy behavior of the interaction between the γ-Fe2O3 nanoparticle and Halofuginone.


Keywords


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

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DOI: http://dx.doi.org/10.2298/JSC170608100K

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