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Int. J. Mol. Sci. 2014, 15(11), 20403-20412; doi:10.3390/ijms151120403

The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening

1
Graduate School of New Drug Discovery and Development, Chungnam National University, Daehakno 99, Yuseong-gu, Daejeon 305-764, Korea
2
AccelrysKorea, Korea BioPark Bldg C-dong 602, Sampyeong-dong, Bundang-gu, Seongnami-si, Gyeonggi-do 463-400, Korea
3
College of Pharmacy & Graduate School of Pharmaceutical Sciences, Ewha Womans University, 52, Ewhayeodae-gil, Seodaemun-gu, Seoul 120-75, Korea
These authors contributed equally to this work.
*
Author to whom correspondence should be addressed.
Received: 28 August 2014 / Revised: 24 September 2014 / Accepted: 23 October 2014 / Published: 6 November 2014
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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. View Full-Text
Keywords: aurora kinase; FBDD; docking; cancer; virtual screening aurora kinase; FBDD; docking; cancer; virtual screening
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Kim, J.-T.; Jung, S.H.; Kang, S.Y.; Ryu, C.-K.; Kang, N.S. The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening. Int. J. Mol. Sci. 2014, 15, 20403-20412.

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