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学科主题: 物理化学
题名: 3-Acyl-5-hydroxybenzofuran derivatives as potential anti-estrogen breast cancer agents: A combined experimental and theoretical investigation
作者: Li, Xiao-Yan1, 2;  He, Bi-Feng1;  Luo, Hua-Jun1;  Huang, Nian-Yu1;  Deng, Wei-Qiao2
通讯作者: 邓伟侨
关键词: 3-Acyl-5-hydroxybenzofuran ;  Breast cancer ;  Estrogen receptor alpha (ER alpha) ;  Quantum Mechanics Polarized Ligand Docking (QPLD)
刊名: BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
发表日期: 2013-08-15
DOI: 10.1016/j.bmcl.2013.06.022
卷: 23, 期:16, 页:4617-4621
收录类别: SCI ;  IC
合作性质: 
文章类型: Article
部门归属: 11
项目归属: 11T4
产权排名: 待补充
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine ;  Physical Sciences
类目[WOS]: Chemistry, Medicinal ;  Chemistry, Organic
资助者: 2,1
研究领域[WOS]: Pharmacology & Pharmacy ;  Chemistry
英文摘要: We first report the application of 3-acyl-5-hydroxybenzofurans as a scaffold to develop potential drugs for breast cancer. Seven novel derivative compounds were synthesized by using a microwave-assisted synthesis method. Those compounds exhibited different antiproliferation against human breast cancer MCF-7 cells, with the best activity of IC50=43.08 mu M for compound 1. A Quantum Mechanics Polarized Ligand Docking (QPLD) study was carried out to investigate the binding interactions between these compounds and estrogen receptor alpha (ER alpha). The simulation results showed that the trend of receptor-ligand binding interactions was same as that of their antiproliferative activities. A detailed analysis indicated that compound 1 possesses the highest Van der Waals and hydrogen bond interactions compared to the other six compounds and better inhibitors are achievable by enhancing the hydrogen bond interactions. Based on these results, we addressed that 3-acyl-5-hydroxybenzofuran is an attractive scaffold for designing drugs against breast cancer. (C) 2013 Elsevier Ltd. All rights reserved.
关键词[WOS]: ESTROGEN-RECEPTOR ;  ACCURATE DOCKING ;  TAMOXIFEN ;  BINDING ;  GLIDE ;  COMPLEXES ;  CELLS ;  CYP19
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000322611900024
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119193
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.China Three Gorges Univ, Coll Chem & Life Sci, Hubei Key Lab Nat Prod Res & Dev, Yichang 443002, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China

Recommended Citation:
Li, Xiao-Yan,He, Bi-Feng,Luo, Hua-Jun,et al. 3-Acyl-5-hydroxybenzofuran derivatives as potential anti-estrogen breast cancer agents: A combined experimental and theoretical investigation[J]. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,2013,23(16):4617-4621.
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