Large scale virtual screening for finding inhibitor against the main protease from herbal medicine for SARS-Cov2 therapy

The pandemic COVID-19 caused by SARS-CoV-2 has raised global health
concerns. However, there is still no targeted medicine available for
treatment of this disease. It is reported that 3CLpro plays an important
role for the life cycle of virus and this protein has also been proved as
an effective drug target in the case of severe acute respiratory syndrome
coronavirus (SARS-CoV) and Middle East respiratory syndrome coronavirus
(MERS-CoV). Medicinal plantsare important resource for drug discovery.
Therefore, we executed large scale virtual screening on the herbal
medicine library and hoped to find a potential drug againstthe main
protease. As a result, we obtained three available compounds derived from
Chinese herbal medicines through the docking and binding free energy
calculation.Then 100 ns molecular dynamic (MD) were employed to uncover
the potential mechanisms which is helpful for further drug optimization.