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

International Journal of Molecular Sciences

Jun-Tae Kim³  Seo Hee Jung³  Sun Young Kang¹  Chung-Kyu Ryu²  Nam Sook Kang³ 

[1] AccelrysKorea, Korea BioPark Bldg C-dong 602, Sampyeong-dong, Bundang-gu, Seongnami-si, Gyeonggi-do 463-400, Korea; E-Mail:;College of Pharmacy & Graduate School of Pharmaceutical Sciences, Ewha Womans University, 52, Ewhayeodae-gil, Seodaemun-gu, Seoul 120-75, Korea; E-Mail:;Graduate School of New Drug Discovery and Development, Chungnam National University, Daehakno 99, Yuseong-gu, Daejeon 305-764, Korea; E-Mails:

关键词: aurora kinase;    FBDD;    docking;    cancer;    virtual screening;   

DOI  :  10.3390/ijms151120403

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2014 by the authors; licensee MDPI, Basel, Switzerland.