Single-walled silicon nanotube as an exceptional candidate to eliminate SARS-CoV-2: a theoretical study

In this work, computational chemistry methods were used to study a silicon nanotube (Si₁₉₂H₁₆) as possible virucidal activity against SARS-CoV-2. This virus is responsible for the COVID-19 disease. DFT calculations showed that the structural parameters of the Si₁₉₂H₁₆ nanotube are in agreement with the theoretical/experimental parameters reported in the literature. The low energy gap value (0.29 eV) shows that this nanotube is a semiconductor and exhibits high reactivity. For nanomaterials to be used as virucides, they need to have high reactivity and high inhibition constant values. Therefore, the adsorption of ³O₂ and H₂O on the surface of Si₁₉₂H₁₆ (Si₁₉₂H₁₆@O₂-H₂O) was performed. In this process, the formation and activation energies were -51.63 and 16.62 kcal/mol, respectively. Molecular docking calculations showed that the Si₁₉₂H₁₆ and Si₁₉₂H₁₆@O₂H-OH nanotubes bind favorably on the receptor-binding domain of the SARS-CoV-2 spike protein with binding energy of -11.83 (Ki = 2.13 nM) and -11.13 (Ki = 6.99 nM) kcal/mol, respectively. Overall, the results obtained herein indicate that the Si₁₉₂H₁₆ nanotube is a potential candidate to be used against COVID-19 from reactivity process and/or steric impediment in the S-protein.Communicated by Ramaswamy H. Sarma.