Atomistic insights into the inhibition of cysteine proteases: first QM/MM calculations clarifying the stereoselectivity of epoxide-based inhibitors.

@article{Mladenovi2008AtomisticII,
  title={Atomistic insights into the inhibition of cysteine proteases: first QM/MM calculations clarifying the stereoselectivity of epoxide-based inhibitors.},
  author={Milena Mladenovi{\'c} and Kay Ansorg and Reinhold F. Fink and Walter Thiel and Tanja Schirmeister and Bernd Engels},
  journal={The journal of physical chemistry. B},
  year={2008},
  volume={112 37},
  pages={11798-808}
}
Due to their important role in many diseases, cysteine proteases represent new promising drug targets. An important class of cysteine-protease inhibitors is derived from the naturally occurring compound E64, possessing an epoxysuccinyl moiety as warhead. Experimental studies show stereoselectivity concerning the inhibition potency, e.g., a trans-configured epoxide ring is essential for inhibition, and furthermore, in most cases, the ( S, S)-configured inhibitors have a higher inhibition potency… CONTINUE READING