In-silico modelling of fullerene and fullerene adsorbed by nO(2) molecules (n(O(2))@C(m) with n = 1, 2, 4 and m = 48 and 60) as potential SARS-CoV-2 inhibitors

ABSTRACT: COVID-19 pandemic started more than a year ago and has infected more than 115 million of people from ~210 countries and >2.5 million of deaths worldwide being reported without any commercial and effective treatment or vaccine being yet released. However, recent studies on nanomaterials such as fullerenes, carbon nanotubes and graphene showed that they possess anti-inflammatory, antiviral, anti-oxidant and anti-HIV properties. Herein, the interactions which established between the fullerenes C(m) (m = 48, 60, 70, 80, 84 and 86) and the spike protein (SP) of SARS-CoV-2 and the human ACE2 receptor have been investigated based on the density functional theory (DFT) method with the CAM-B3LYP functional and the 6-31G* basis. The results of this study show that C48 exhibited as potential inhibitor of SARS-CoV-2. Because of the presence of heteroatoms on the surface of fullerenes which systematically reduce energy gaps, which in turn increase their reactivities. The oxygen adsorbed by fullerenes increases the number of non-covalent contacts and involves a large number of hydrogen bonds, while decreasing the binding energies. Thus, the hACE2-SP-4O(2)@C60 complex is strongly recommended for inhibiting SARS-CoV-2 in the final phase of contamination. GRAPHIC ABSTRACT: Stabilizing interactions between fullerenes and the spike protein of SARS-CoV-2. [Image: see text]