The discovery of aurora kinase inhibitor by multi-docking-based virtual screening.
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.
Graduate School of New Drug Discovery and Development, Chungnam National University, Daehakno 99, Yuseong-gu, Daejeon 305-764, Korea. wowjtkim@gmail.com.
Jun-Tae
JT
Kim
Graduate School of New Drug Discovery and Development, Chungnam National University, Daehakno 99, Yuseong-gu, Daejeon 305-764, Korea. seohee1114@naver.com.
Seo Hee
SH
Jung
AccelrysKorea, Korea BioPark Bldg C-dong 602, Sampyeong-dong, Bundang-gu, Seongnami-si, Gyeonggi-do 463-400, Korea. neons20@hanmail.net.
Sun Young
SY
Kang
College of Pharmacy & Graduate School of Pharmaceutical Sciences, Ewha Womans University, 52, Ewhayeodae-gil, Seodaemun-gu, Seoul 120-75, Korea. ckryu@ewha.ac.kr.
Chung-Kyu
CK
Ryu
Graduate School of New Drug Discovery and Development, Chungnam National University, Daehakno 99, Yuseong-gu, Daejeon 305-764, Korea. nskang@cnu.ac.kr.
Nam Sook
NS
Kang
D064127:Aurora Kinases / Q000037:antagonists & inhibitors*; D004353:Drug Evaluation, Preclinical; D008024:Ligands; D062105:Molecular Docking Simulation; D047428:Protein Kinase Inhibitors / Q000032:analysis* / Q000494:pharmacology*; D013329:Structure-Activity Relationship; D014584:User-Computer Interface
D008024:Ligands; D047428:Protein Kinase Inhibitors; D064127:Aurora Kinases