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Identification of new Hsp90 inhibitors by structure-based virtual screening






Bioorganic & Medicinal Chemistry Letters 19(16): 4839-4842

Identification of new Hsp90 inhibitors by structure-based virtual screening

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.


Accession: 053668204

PMID: 19560353

DOI: 10.1016/j.bmcl.2009.06.040



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