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Bioorganic & medicinal chemistry letters

Identification of new Hsp90 inhibitors by structure-based virtual screening.


PMID 19560353

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.