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Fullerene C24 as a potential carrier of ephedrine drug – a computational study of interactions and influence of temperature

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Abstract

Interactions between fullerene C24 and a frequently used supplement for sport activities, ephedrine (EPH), have been studied in detail by a combination of density functional theory (DFT), time dependent DFT (TD-DFT) calculations, the symmetry-adapted perturbation theory (SAPT) approach and molecular dynamics (MD) simulations. Information about interaction energies and non-covalent interactions formed between C24 and EPH have been obtained by DFT calculations. TD-DFT calculations have been used in order to obtain UV/vis spectra and to check whether the presence of the EPH molecule produces significant changes in the spectrum. The SAPT approach has been employed in order to decompose the interaction energy into components and therefore to better understand the physical origins of interaction between C24 and EPH. Last, but not least, MD simulations have been used in order to track the influence of temperature on the interactions between C24 and EPH.

Graphical abstract: Fullerene C24 as a potential carrier of ephedrine drug – a computational study of interactions and influence of temperature

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Publication details

The article was received on 15 Aug 2019, accepted on 05 Oct 2019 and first published on 08 Oct 2019


Article type: Paper
DOI: 10.1039/C9CP04534A
Phys. Chem. Chem. Phys., 2019, Advance Article

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    Fullerene C24 as a potential carrier of ephedrine drug – a computational study of interactions and influence of temperature

    B. T. Tomić, C. S. Abraham, S. Pelemiš, S. J. Armaković and S. Armaković, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP04534A

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