Identification of new Hsp90 inhibitors by structure-based virtual screening

  • Bioorg Med Chem Lett. 2009 Aug 15;19(16):4839-42. doi: 10.1016/j.bmcl.2009.06.040.
Tae-Joon Hong  1 ,  Hwangseo Park ,  Yun-Jung Kim ,  Jae-Hoon Jeong ,  Ji-Sook Hahn
Affiliations
  • 1. School of Chemical and Biological Engineering, Seoul National University, Gwanak-gu, Seoul 151-744, Republic of Korea.
PMID: 19560353 DOI: 10.1016/j.bmcl.2009.06.040
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.