Docking Study of the Cystein Protease Cathepsin K Inhibitors : A Target for the Treatment of Osteoporosis

초록

Cathepsin K, a cysteine protease of the papain superfamily, is predominantly expressed in osteoclasts and has been postulated as a target for the treatment of osteoporosis. Crystallographic and structure-activity studies on a series of azepanone-based diamino and acyclic ketone derivative inhibitors of cathepsin K have led to the design and identification. X-ray structure of the cysteine protease cathepsin K (1NL6) co-crystalized with an inhibitor with 2.8Å resolution was used to predict the protein-ligand interactions and to estimate the binding affinity from the docking score by FlexX module. FlexX molecular modeling studies have attempted to identify enzyme inhibitor interactions. We also performed virtual screening with Leadquest chemical library database to identify novel inhibitors of Cathepsin K.