Identification of new Hsp90 inhibitors by structure-based virtual screening |
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| Authors: | Tae-Joon Hong Hwangseo Park Yun-Jung Kim Jae-Hoon Jeong Ji-Sook Hahn |
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| Affiliation: | 1. School of Chemical and Biological Engineering, Seoul National University, 599 Gwanak-ro, Gwanak-gu, Seoul 151-744, Republic of Korea;2. Department of Bioscience and Biotechnology, Sejong University, 98 Kunja-dong, Gwangjin-gu, Seoul 143-747, Republic of Korea;3. Research Center for Molecular and Cellular Biology, Inha University, 253 Yonghyun-dong, Namgu, Incheon 402-751, Republic of Korea |
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| 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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