Identification of new Hsp90 inhibitors by structure-based virtual screening
Tae-Joon Hong1, Hwangseo Park, Yun-Jung Kim
1School of Chemical and Biological Engineering, Seoul National University, Gwanak-gu, Seoul 151-744, Republic of Korea.
Bioorganic & Medicinal Chemistry Letters
|June 30, 2009
Abstract:
Structure-based virtual screening identified pyrimidine-2,4,6-trione and 4H-1,2,4-triazole-3-thiol as novel scaffolds of Hsp90 ATPase inhibitors. Their binding modes in the ATP-binding pocket of Hsp90 were analyzed using AutoDoc program combined with molecular dynamics (MD) simulations.


