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

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.