posted on 2021-12-22, 07:33authored byJiawen Wang, Yi Yu, Tianle Leng, Youyong Li, Shuit-Tong Lee
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 Mpro and graphene-related
materials (GRMs): IG, DG, and GO. The results show that Mpro can be absorbed onto the surfaces of investigated materials. DG
and GO interacted with Mpro more intensely, causing the
decisive part of Mpro to become more flexible. Further
analysis shows that compared to IG and GO, DG can inactivate Mpro and inhibit its expression effectively by destroying the
active pocket of Mpro. 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.