Synthesis of malarial plasmepsin inhibitors and prediction of binding modes by molecular dynamics simulations.

@article{Ersmark2005SynthesisOM,
  title={Synthesis of malarial plasmepsin inhibitors and prediction of binding modes by molecular dynamics simulations.},
  author={Karolina Ersmark and Martin Nervall and Elizabeth Hamelink and Linda K Janka and Jose C. Clemente and Ben Dunn and Michael J. Blackman and Bertil B. Samuelsson and Johan {\AA}qvist and Anders Hallberg},
  journal={Journal of medicinal chemistry},
  year={2005},
  volume={48 19},
  pages={6090-106}
}
A series of inhibitors of the malarial aspartic proteases Plm I and II have been synthesized with L-mannitol as precursor. These inhibitors are characterized by either a diacylhydrazine or a five-membered oxadiazole ring replacing backbone amide functionalities. Molecular dynamics simulations were applied in the design process. The computationally predicted Plm II Ki values were generally in excellent agreement with the biological results. The diacylhydrazine was found to be superior over the… CONTINUE READING

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