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高等学校化学研究 ›› 2010, Vol. 26 ›› Issue (2): 256-258.

• Articles • 上一篇    下一篇

Design, Synthesis and Molecular Docking of a Novel Small-molecule Inhibitor of Caspase-3

ZHANG Jin-liang1, GUO Yang-hong3, GAO Chao-hui1, WANG En-si2, REN Zhong-yuan1, FANG Xue-xun1 and WANG Ji-dong1*   

  1. 1. College of Life Science,
    2. School of Pharmaceutical Sciences,
    3. College of Chemistry, Jilin University, Changchun 130021, P. R. China
  • 收稿日期:2009-03-11 修回日期:2009-10-13 出版日期:2010-03-25 发布日期:2010-05-25
  • 通讯作者: WANG Ji-dong. E-mail: deepseasoncn@yahoo.com.cn
  • 基金资助:

    Supported by the National Natural Science Foundation of China(No.30371675) and the Foundation of Science & Technology Department of Jilin Province, China(No.20040543).

Design, Synthesis and Molecular Docking of a Novel Small-molecule Inhibitor of Caspase-3

ZHANG Jin-liang1, GUO Yang-hong3, GAO Chao-hui1, WANG En-si2, REN Zhong-yuan1, FANG Xue-xun1 and WANG Ji-dong1*   

  1. 1. College of Life Science,
    2. School of Pharmaceutical Sciences,
    3. College of Chemistry, Jilin University, Changchun 130021, P. R. China
  • Received:2009-03-11 Revised:2009-10-13 Online:2010-03-25 Published:2010-05-25
  • Contact: WANG Ji-dong. E-mail: deepseasoncn@yahoo.com.cn
  • Supported by:

    Supported by the National Natural Science Foundation of China(No.30371675) and the Foundation of Science & Technology Department of Jilin Province, China(No.20040543).

PDF (PC)

被引次数

11

摘要：

4,5-Dihydro-3-methylbenzo[1,2-b]furan-4,5-dione(4) was identified as a novel and potent inhibitor of caspase-3 through structural modification of an existing drug, sodium tanshinone IIA sulfonate(STS). Compound 4 showed high potency against caspase-3 in vitro(IC50=0.13 μmol/L). Molecular docking study further provided an insight into the interaction of compound 4 with activated caspase-3. Hence, this small-molecule caspase-3 inhibitor could be a promising therapeutic candidate against diseases caused by abnormally up-regulated apoptosis.

关键词: Caspase-3; Inhibitor; Docking simulation

Abstract:

4,5-Dihydro-3-methylbenzo[1,2-b]furan-4,5-dione(4) was identified as a novel and potent inhibitor of caspase-3 through structural modification of an existing drug, sodium tanshinone IIA sulfonate(STS). Compound 4 showed high potency against caspase-3 in vitro(IC50=0.13 μmol/L). Molecular docking study further provided an insight into the interaction of compound 4 with activated caspase-3. Hence, this small-molecule caspase-3 inhibitor could be a promising therapeutic candidate against diseases caused by abnormally up-regulated apoptosis.

Key words: Caspase-3; Inhibitor; Docking simulation