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

Abstract

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

Keywords:

• COVID-19
• virus inactivation
• surface functionalization
• antiviral surfaces
• silicon nanotubes
• theoretical methods

Acknowledgements

This research was carried out with the support of the Center for High Performance Computing at the State University of Goiás.

Disclosure statement

No potential conflict of interest was reported by the authors.

Funding

Jeziel Rodrigues dos Santos thanks CAPES for providing a research grant.