FIGURE 2.

Optimization strategy overview. (A) Virtual synthesis strategy to optimize the inhibition properties of parent compound 4 by synthesis of the sulfonylpyrimidines 5a–k. Carboxylic acid 5c was coupled in silico with 438 amines and the resulting amides were docked into a receptor of the SrtA active site. Subsequently, virtual screening hits 5a–k were synthesized. (B) Docking pose of virtual screening hit 5a with the labeling of interacting residues in the SrtA binding pocket (pdb: 2kid).