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Keywords:

  • aspartic proteases;
  • drug design;
  • inhibitors;
  • malaria;
  • molecular recognition
Thumbnail image of graphical abstract

The flap pocket of plasmepsin II was examined in terms of molecular recognition properties. It was found that n-alkyl chains of different length bind best to this cavity when the packing coefficient is around 0.55, and it is suggested that the chains adopt their conformation in order to fill the available space properly. The concept of ideal volume occupancy previously demonstrated for synthetic guest–host systems has been applied to an enzyme environment.