In silico identification of sclerostin inhibitors.

This study employed a comprehensive in silico approach to identify potential sclerostin inhibitors from the DrugBank database. Molecular docking and dynamics simulations were used to screen compounds targeting the flexible loop 2 region of sclerostin, which binds to Wnt co-receptors LRP5/6. After virtual screening and binding energy calculations, 5 promising drug-like compounds were identified as sclerostin inhibitors. These findings offer valuable insights for developing novel therapeutics to modulate the Wnt signaling pathway and improve bone metabolism, with potential applications in osteoporosis and other skeletal disorders. Limitations include the need for further in vitro and in vivo validation of the identified compounds.