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Article

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
*
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Int. J. Mol. Sci. 2014, 15(11), 20403-20412; https://0-doi-org.brum.beds.ac.uk/10.3390/ijms151120403
Received: 28 August 2014 / Revised: 24 September 2014 / Accepted: 23 October 2014 / Published: 6 November 2014
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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MDPI and ACS Style

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. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms151120403

AMA Style

Kim J-T, Jung SH, Kang SY, Ryu C-K, Kang NS. The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening. International Journal of Molecular Sciences. 2014; 15(11):20403-20412. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms151120403

Chicago/Turabian Style

Kim, Jun-Tae, Seo H. Jung, Sun Y. Kang, Chung-Kyu Ryu, and Nam S. Kang 2014. "The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening" International Journal of Molecular Sciences 15, no. 11: 20403-20412. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms151120403

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