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

作     者：ZHANG Jin-liang GUO Yang-hong GAO Chao-hui WANG En-si REN Zhong-yuan FANG Xue-xun WANG Ji-dong 

作者机构：College of Life Science School of Pharmaceutical Sciences College of Chemistry Jilin University Changchun 130021 P. R. China 

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

出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)

年 卷 期：2010年第26卷第2期

页      码：256-258页

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（ICso=0. 13μmol/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 oromising theraoeutic candidate against diseases caused by abnormally up-regulated apptosis.

主 题 词：Caspase-3 Inhibitor Docking simulation 

学科分类：0710[理学-生物科学类] 071011[071011] 07[理学] 071009[071009] 09[农学] 0703[理学-化学类] 0901[农学-植物生产类] 090102[090102] 

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