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Keywords:

  • inhibitors;
  • ligases;
  • medicinal chemistry;
  • molecular modeling;
  • molecular recognition
Thumbnail image of graphical abstract

Blueprints for an inhibitor: The de novo molecular design program SPROUT was used in conjunction with the X-ray crystal structures of the bacterial enzymes DdlB and VanA to produce a novel enzyme-selective inhibitor template. Following short and efficient synthesis and in keeping with the design predictions, the resulting inhibitor showed useful levels of enzyme-selective inhibition.