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COVID-2019 Infection
SARS-CoV-2 emerged in Wuhan, China at the end of December 2019 and spread across more than 200 countries as COVID-19. Its ~30 kb positive-sense RNA genome encodes four structural proteins (spike, envelope, membrane and nucleocapsid) and sixteen non-structural proteins (Nsp1–16) released from the pp1a/pp1ab polyproteins.
Because no proven antiviral or vaccine existed in the pandemic's early stages, researchers worldwide focused on validated viral targets essential for replication and immune evasion.
Our approach
We concentrate on the main protease (Mpro/3CLpro), the papain-like protease (PLpro), the RNA-dependent RNA polymerase (RdRp) and the Mac1 domain of Nsp3. Drug repurposing, virtual screening, pharmacophore modelling, molecular docking, quantum-mechanical calculations and molecular dynamics are used to identify and optimize inhibitors, which are then prioritized for experimental validation.