Design,Synthesis and Molecular Docking of a Novel Small-molecule Inhibitor of Caspase-3
4,5-Dihydro-3-methylbenzo[l,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 vi>o(IC50=0.13 umol/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.
作 者： ZHANG Jin-liang GUO Yang-hong GAO Chao-hui WANG En-si REN Zhong-yuan FANG Xue-xun WANG Ji-dong 作者单位： ZHANG Jin-liang,GAO Chao-hui,REN Zhong-yuan,FANG Xue-xun,WANG Ji-dong(College of Life Science,Jilin University,Changchun 130021,P.R.China)GUO Yang-hong(College of Chemistry,Jilin University,Changchun 130021,P.R.China)
WANG En-si(School of Pharmaceutical Sciences,Jilin University,Changchun 130021,P.R.China)
刊 名： 高等学校化学研究（英文版） ISTIC SCI 英文刊名： CHEMICAL RESEARCH IN CHINESE UNIVERSITIES 年，卷(期)： 2010 26(2) 分类号： O6 关键词： Caspase-3 Inhibitor Docking simulation