The first de novo designed inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase

Bioorg. Med. Chem. Lett.
16 (1), pp 88-92

Timo Heikkila, Srinath Thirumalairajan, Matthew Davies, Mark R. Parsons, A. Glenn McConkey, Colin W. G. Fishwick, A. Peter Johnson

The de novo molecular design program SPROUT has been applied to the X-ray crystal structures of Plasmodium and human dihydroorotate dehydrogenase, respectively. The resulting design templates were used to prepare a series of molecules which, in keeping with predictions, showed useful levels of species-selective enzyme inhibition.

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