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Keywords:

  • antibiotics;
  • drug design;
  • drug discovery;
  • molecular modeling;
  • Mycobacterium tuberculosis
Thumbnail image of graphical abstract

Rational ligand design: Schaeffer′s acid analogues were identified as novel inhibitors of M. tuberculosis type II dehydroquinase, a key enzyme of the shikimate pathway. Their likely binding mode was predicted using a combination of ensemble docking and flexible active site residues. Potentially, this scaffold could provide a good starting point for the design of antitubercular agents.