Design of Novel, Nonpeptidic Thrombin Inhibitors and structure of a Thrombin-Inbibitor Comples

摘要

In the context of our work on host-guest interactions, we have developed receptors for various substrates. The avalilbility of high resolution X-ray structures of enzymes now allows the reverse process of rational design of inhibitors with the aid ofmolecular modeling. To this end instead of using the enzyme's substrate as model, a small molecule, complementary to the active site with respect to hydrogen bonding as well as ionic and dispersive interactions, should be designed de nove.