Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants

The coronavirus disease (COVID-19) has already caused 548.990.094 confirmed cases, including 6.341.637 deaths. In the last two years, there has been a global effort to discover an effective treatment for COVID-19. In this work, we present the developments implemented in the DockThor-VS web server providing the scientific community with a virtual screening (VS) platform with curated structures of potential therapeutic
targets from SARS-CoV-2 and curated libraries of currently available drugs on the market for repurposing VS experiments. We incorporate relevant non-synonymous variations and provide ready-for-docking 3D models for wild-type and selected mutations for six therapeutic targets of SARS-CoV-2. We performed VS experiments with FDA-approved drugs to assess the impact of different structures and mutations to identify possible
treatments for SARS-CoV-2 infections. Furthermore, we also observed that DockThor reproduces the experimental binding mode of Paxlovid against Mpro, using one of the provided structures. The DockThor-VS is freely available at https://www.dockthor.lncc.br.