2. Academic Validation
  3. Substituted indolin-2-ones as p90 ribosomal S6 protein kinase 2 (RSK2) inhibitors: Molecular docking simulation and structure-activity relationship analysis

Substituted indolin-2-ones as p90 ribosomal S6 protein kinase 2 (RSK2) inhibitors: Molecular docking simulation and structure-activity relationship analysis

  • Bioorg Med Chem. 2013 Apr 1;21(7):1724-34. doi: 10.1016/j.bmc.2013.01.047.
Ye Zhong 1,  Mengzhu Xue,  Xue Zhao,  Jun Yuan,  Xiaofeng Liu,  Jin Huang,  Zhenjiang Zhao,  Honglin Li,  Yufang Xu
Affiliations

Affiliation

  • 1 Shanghai Key Laboratory of New Drug Design, State Key Laboratory of Bioreactor Engineering, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
PMID: 23434140 DOI: 10.1016/j.bmc.2013.01.047
Abstract

A series of novel indolin-2-ones inhibitors against p90 ribosomal S6 protein kinase 2 (RSK2) were designed and synthesized and their structure-activity relationship (SAR) was studied. The most potent inhibitor, compound 3s, exhibited potent inhibition against RSK2 with an IC50 value of 0.5 μM and presented a satisfactory selectivity against 23 kinases. The interactions of these inhibitors with RSK2 were investigated based on the proposed binding poses with molecular docking simulation. Four compounds and six compounds exhibited moderate anti-proliferation activities against PC 3 cells and MCF-7 cells, respectively.

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