Figure 2.

Virtual screening hits against nsp14 and nsp16. Compound molecular structure, ZINC ID, target MTase, IC₅₀ activity (μM), and ligand efficiency (LE, kcal/mol) against human glycine N-methyltransferase are given on the left. Docked pose of the respective compound in complex with nsp14 (centre) and nsp16 (right) with experimentally determined IC₅₀ values and LE against the particular enzyme shown below. Inhibitor and key amino acid residues are shown as sticks. Yellow and cyan dashed lines indicate hydrogen bonds and aromatic stacking, respectively.