3-Acyl-5-hydroxybenzofuran derivatives as potential anti-estrogen breast cancer agents: A combined experimental and theoretical investigation

	3-Acyl-5-hydroxybenzofuran derivatives as potential anti-estrogen breast cancer agents: A combined experimental and theoretical investigation
	Li, Xiao-Yan 1,2; He, Bi-Feng 1; Luo, Hua-Jun 1; Huang, Nian-Yu 1; Deng, Wei-Qiao 2
刊名	bioorganic & medicinal chemistry letters
	2013-08-15
卷号	23 期号:16 页码:4617-4621
关键词	3-Acyl-5-hydroxybenzofuran Breast cancer Estrogen receptor alpha (ER alpha) Quantum Mechanics Polarized Ligand Docking (QPLD)
ISSN号	0960-894x
通讯作者	邓伟侨
产权排序	待补充
合作状况	英
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.
学科主题	物理化学
WOS标题词	science & technology ; life sciences & biomedicine ; physical sciences
类目[WOS]	chemistry, medicinal ; chemistry, organic
研究领域[WOS]	pharmacology & pharmacy ; chemistry
关键词[WOS]	estrogen-receptor ; accurate docking ; tamoxifen ; binding ; glide ; complexes ; cells ; cyp19
收录类别	SCI ; IC
资助信息	2，1
原文出处	4621
语种	英语
WOS记录号	WOS:000322611900024
公开日期	2014-09-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/119193]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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
推荐引用方式 GB/T 7714	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.
APA	Li, Xiao-Yan,He, Bi-Feng,Luo, Hua-Jun,Huang, Nian-Yu,&Deng, Wei-Qiao.(2013).3-Acyl-5-hydroxybenzofuran derivatives as potential anti-estrogen breast cancer agents: A combined experimental and theoretical investigation.bioorganic & medicinal chemistry letters,23(16),4617-4621.
MLA	Li, Xiao-Yan,et al."3-Acyl-5-hydroxybenzofuran derivatives as potential anti-estrogen breast cancer agents: A combined experimental and theoretical investigation".bioorganic & medicinal chemistry letters 23.16(2013):4617-4621.