2. Academic Validation
  3. Identification of new Hsp90 inhibitors by structure-based virtual screening

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

Affiliation

  • 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.

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