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Computational discovery of picomolar Q o site inhibitors of cytochrome bc 1 complex

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成果类型:
期刊论文
作者:
Hao, Ge-Fei;Wang, Fu;Li, Hui;Zhu, Xiao-Lei;Yang, Wen-Chao;...
通讯作者:
Wu, Jia-Wei
作者机构:
[Yang, Guang-Fu; Wang, Fu; Zhu, Xiao-Lei; Yang, Wen-Chao; Li, Hui; Hao, Ge-Fei] Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
[Wu, Jia-Wei; Li, Hui] Tsinghua Univ, Sch Life Sci, Tsinghua Peking Ctr Life Sci, MOE Key Lab Prot Sci, Beijing 100084, Peoples R China.
[Huang, Li-Shar; Berry, Edward A] SUNY Upstate Med Univ, Dept Biochem & Mol Biol, Syracuse, NY 13210 USA.
通讯机构:
[Wu, Jia-Wei] T
Tsinghua Univ, Sch Life Sci, Tsinghua Peking Ctr Life Sci, MOE Key Lab Prot Sci, Beijing 100084, Peoples R China.
语种:
英文
期刊:
Journal of the American Chemical Society
ISSN:
0002-7863
年:
2012
卷:
134
期:
27
页码:
11168-11176
基金类别:
National Basic Research Program of ChinaNational Basic Research Program of China [2010CB126103]; NSFCNational Natural Science Foundation of China (NSFC) [20925206, 20932005, 31070643]
机构署名:
本校为第一机构
院系归属:
化学学院
摘要:
A critical challenge to the fragment-based drug discovery (FBDD) is its low-throughput nature due to the necessity of biophysical method-based fragment screening. Herein, a method of pharmacophore-linked fragment virtual screening (PFVS) was successfully developed. Its application yielded the first picomolar-range Q o site inhibitors of the cytochrome bc 1 complex, an important membrane protein for drug and fungicide discovery. Compared with the original hit compound 4 (K i = 881.80 nM, porcine bc 1), the most potent compound 4f displayed 20 50...

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