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-RafV600E 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 Province Key Laboratory of Anti-Cancer Drug Research, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China; [2] College of Chemistry and Chemical Engineering, Shaoxing University, Shaoxing, China; [3] School of Chemical Engineering and Light Industry, Guangdong University of Technology, Guangzhou, China

年份：2017

卷号：7

期号：71

起止页码：44820

外文期刊名：RSC Advances

收录：EI(收录号：20174104249997)、Scopus(收录号：2-s2.0-85030641326)

语种：英文

外文关键词：Discriminators

外文摘要：Virtual screening and biological testing were utilized to identify novel B-RafV600E 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-RafV600E inhibitory, and then we evaluated six structurally similar compounds (B1, B2, B3, C1, C2, and C3) for their B-RafV600E inhibitory activities in order to establish a structure-activity relationship. One of these compounds, B2, demonstrated a promising B-RafV600E inhibitory activity with an IC50 value of 9.1 μM, providing a theoretical basis for the development of novel agents as B-RafV600E inhibitors. ? 2017 The Royal Society of Chemistry.