A new insight into the transfer and delivery of anti-SARS-CoV-2 drug Carmofur with the assistance of graphene oxide quantum dot as a highly efficient nanovector toward COVID-19 by molecular dynamics simulation.

ABSTRACT: Currently, a preventive and curative treatment for COVID-19 is an urgent global issue. According to the fact that nanomaterial-based drug delivery systems as risk-free approaches for successful therapeutic strategies may led to immunization against COVID-19 pandemic, the delivery of Carmofur as a potential drug for the SARS-CoV-2 treatment via graphene oxide quantum dots (GOQDs) was investigated in silico using molecular dynamics (MD) simulation. MD simulation showed that π-π stacking together with hydrogen bonding played vital roles in the stability of the Carmofur-GOQD complex. Spontaneous attraction of GOQDs loaded with Carmofur toward the binding pocket of the main protease (M_pro) resulted in the penetration of Carmofur into the active catalytic region. It was

SUBMITTER: Shahabi M 

PROVIDER: S-EPMC9092566 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature