Fullerenes against COVID-19: Repurposing C₆₀ and C₇₀ to Clog the Active Site of SARS-CoV-2 Protease.

ABSTRACT: The persistency of COVID-19 in the world and the continuous rise of its variants demand new treatments to complement vaccines. Computational chemistry can assist in the identification of moieties able to lead to new drugs to fight the disease. Fullerenes and carbon nanomaterials can interact with proteins and are considered promising antiviral agents. Here, we propose the possibility to repurpose fullerenes to clog the active site of the SARS-CoV-2 protease, M^pro. Through the use of docking, molecular dynamics, and energy decomposition techniques, it is shown that C₆₀ has a substantial binding energy to the main protease of the SARS-CoV-2 virus, M^pro, higher than masitinib, a known inhibitor of the protein. Furthermore, we suggest the use of C₇₀

SUBMITTER: Marforio TD 

PROVIDER: S-EPMC8955646 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature