Computational analyses of an iron-doped nanocone for the drug delivery purposes of favipiravir

Mahmoud Mirzaei

Child Growth and Development Research Center, Research Institute for Primordial Prevention of Non-Communicable Disease, Isfahan University of Medical Sciences, Isfahan, Iran

Kun Harismah
Department of Chemical Engineering, Universitas Muhammadiyah Surakarta, Surakarta, Indonesia

Computational analyses were performed employing the density functional theory (DFT) approach or investigate benefits of employing an iron-doped nanocone (FeNC) for the drug delivery purposes of favipiravir (Fav). Indeed, COVID-19 is still requiring further investigations for developing the protocols of medication, and this work was done accordingly to provide some more information in this case. Formations of complexes of Fav and FeCN were examined to see the effects of existence of such nanostructure on the properties of adsorbed or leaded Fav. For making an active site of interactions for the nanostructure, the apex of nanocone was doped by an iron atom for approaching the model system. The stable configurations were obtained by optimization calculations and the results of quantum theory of atoms in molecules (QTAIM) determined the involving interactions. Based on the obtained electronic properties, the models systems showed benefits of employing in the drug delivery purposes of Fav.



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