The Inhibition of SARS-CoV‑2 3CL M^pro by Graphene and Its Derivatives from Molecular Dynamics Simulations

At present, the most powerful new drugs for COVID-19 are antibody proteins. In addition, there are some star small molecule drugs. However, there are few studies on nanomaterials. Here, we study the intact graphene (IG), defective graphene (DG), and graphene oxide (GO) interacting with COVID-19 protein. We find that they show progressive inhibition of COVID-19 protein. By using molecular dynamics simulations, we study the interactions between SARS-CoV-2 3CL M^pro and graphene-related materials (GRMs): IG, DG, and GO. The results show that M^pro can be absorbed onto the surfaces of investigated materials. DG and GO interacted with M^pro more intensely, causing the decisive part of M^pro to become more flexible. Further analysis shows that compared to IG and GO, DG can inactivate M^pro and inhibit its expression effectively by destroying the active pocket of M^pro. Our work not only provides detailed and reliable theoretical guidance for the application of GRMs in treating with SARS-CoV-2 but also helps in developing new graphene-based anti-COVID-19 materials.