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. 2022 Jun 7;204:105350. doi: 10.1016/j.antiviral.2022.105350

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Fig. 1 — VS campaigns against SARS-CoV-2 M^properformed in this study. (A) Alignment of the two M^pro covalent inhibitors N3 and 13b. (B) Details of the VS workflows: 1) LBVS on commercial databases followed by SBVS; 2) pocket-pocket comparison VS for ligand repurposing based on the BioGPS approach, followed by SBVS; 3) SBVS on a dataset of compounds synthesized in house as potential anti-influenza compounds targeting PA-PB1 interaction. (C) Superposition of 6lu7 (shape in orange, MIFs as surface) and 6y2g (shape in cyan, MIFs as wireframe) binding sites.