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The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening |
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| Authors: | Jun-Tae Kim Seo Hee Jung Sun Young Kang Chung-Kyu Ryu Nam Sook Kang |
| Affiliation: | 1.Graduate School of New Drug Discovery and Development, Chungnam National University, Daehakno 99, Yuseong-gu, Daejeon 305-764, Korea; E-Mails: (J.-T.K.) (S.H.J.);2.AccelrysKorea, Korea BioPark Bldg C-dong 602, Sampyeong-dong, Bundang-gu, Seongnami-si, Gyeonggi-do 463-400, Korea; E-Mail: ;3.College of Pharmacy & Graduate School of Pharmaceutical Sciences, Ewha Womans University, 52, Ewhayeodae-gil, Seodaemun-gu, Seoul 120-75, Korea; E-Mail: |
| Abstract: | We report the discovery of aurora kinase inhibitor using the fragment-based virtual screening by multi-docking strategy. Among a number of fragments collected from eMololecules, we found four fragment molecules showing potent activity (>50% at 100 μM) against aurora kinase. Based on the explored fragment scaffold, we selected two compounds in our synthesized library and validated the biological activity against Aurora kinase. |
| Keywords: | aurora kinase FBDD docking cancer virtual screening |