文献类型：期刊文献

英文题名：Discriminatory analysis based molecular docking study for in silico identification of epigallocatechin-3-gallate (EGCG) derivatives as B-Raf(V600E) inhibitors

作者：Ying, Huazhou[1];Xie, Jiangfeng[1];Liu, Xingguo[3];Yao, Tingting[1];Dong, Xiaowu[1];Hu, Chunqi[1,2]

机构：[1]Zhejiang Univ, Coll Pharmaceut Sci, Zhejiang Prov Key Lab Anticanc Drug Res, Hangzhou, Zhejiang, Peoples R China;[2]Shaoxing Univ, Coll Chem & Chem Engn, Shaoxing, Peoples R China;[3]Guangdong Univ Technol, Sch Chem Engn & Light Ind, Guangzhou, Guangdong, Peoples R China

年份：2017

卷号：7

期号：71

起止页码：44820

外文期刊名：RSC ADVANCES

收录：SCI-EXPANDED(收录号：WOS:000411662100026)、、WOS

基金：This study was financially supported by National Natural Science Foundation of China (81673294 and 81502926) and Zhejiang Province Public Welfare Projects (2016C33067) and China Postdoctoral Science Foundation (2017M612017).

语种：英文

外文关键词：Binding energy

外文摘要：Virtual screening and biological testing were utilized to identify novel B-Raf(V600E) inhibitors. The employed LigandFit program was evaluated by examining the accuracy of the binding conformation prediction and binding affinity estimation (scoring function) via discriminative analysis training. Ten novel compound hits from the database screening were selected and subjected to in vitro biological tests. The natural product EGCG (A8) was discovered to have promising B-Raf(V600E) inhibitory, and then we evaluated six structurally similar compounds (B1, B2, B3, C1, C2, and C3) for their B-Raf(V600E) inhibitory activities in order to establish a structure-activity relationship. One of these compounds, B2, demonstrated a promising B-Raf(V600E) inhibitory activity with an IC50 value of 9.1 mu M, providing a theoretical basis for the development of novel agents as B-Raf(V600E) inhibitors.