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Description
The progression of the COVID-19 pandemic to an endemic disease shows the importance of continuing to seek treatments that complement the vaccination effort. The project, aims to confirm the potential of virtual screening of selected compounds that significantly affect the binding of SARS-CoV-2 to the cellular receptor and can thus be identified as successful molecules for drug development.
This project will carry out the following steps and confirm experimentally, using inhibition assays, to test whether these selected compounds are effective in blocking the interaction between the SARS-CoV-2
Summary of the results
The progression of the COVID-19 pandemic to an endemic disease shows the importance to continue the search for treatments complementing the vaccination effort. A common target for vaccines and potential drugs is the spike protein of SARS-CoV-2, critical for cell recognition, entry, and the virus life cycle. This project aims to explore a potential binding site with the ability to affect the viral replication, with the main aim of discovering a hit compound, ie a bioactive molecule that can explore this effective with significant potency. An initial set of potential antivirals identified in a virtual screening campaign, with activity confirmed in in vitro
assays, in a combination of binding, cytotoxicity and cell-based assays with SARS-CoV-2 in a high biosafety laboratory. The best scoring antiviral was used as the scaffold for a new set of analogues, with the aim of identifying bioactive molecules with increased activity. One molecule was identified with a strong ability to affect the virus cytopathic effect (EC50: 2.01 μM) and the number of viral copies after infection, when compared with a control infection.