Discriminatory analysis based molecular docking study for in silico identification of epigallocatechin-3-gallate (EGCG) derivatives as B-RafV600E inhibitors

Huazhou Ying; Jiangfeng Xie; Xingguo Liu; Tingting Yao; Xiaowu Dong; Chunqi Hu

doi:10.1039/C7RA04788F

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

Huazhou Ying,^a Jiangfeng Xie,^a Xingguo Liu,^c Tingting Yao,^a Xiaowu Dong

*^a and Chunqi Hu*^ab

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* Corresponding authors

^a Zhejiang Province Key Laboratory of Anti-Cancer Drug Research, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, P. R. China
E-mail: dongxw@zju.edu.cn

^b College of Chemistry & Chemical Engineering, Shaoxing University, Shaoxing, P. R. China
E-mail: hucq@usx.edu.cn

^c School of Chemical Engineering and Light Industry, Guangdong University of Technology, Guangzhou, P. R. China

Abstract

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 μM, providing a theoretical basis for the development of novel agents as B-Raf^V600E inhibitors.

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DOI: https://doi.org/10.1039/C7RA04788F
Article type: Paper
Submitted: 28 Apr 2017
Accepted: 04 Sep 2017
First published: 19 Sep 2017
This article is Open Access

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RSC Adv., 2017,7, 44820-44826

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

H. Ying, J. Xie, X. Liu, T. Yao, X. Dong and C. Hu, RSC Adv., 2017, 7, 44820 DOI: 10.1039/C7RA04788F

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

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

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Discriminatory analysis based molecular docking study for in silico identification of epigallocatechin-3-gallate (EGCG) derivatives as B-RafV600E inhibitors†

Abstract

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Discriminatory analysis based molecular docking study for in silico identification of epigallocatechin-3-gallate (EGCG) derivatives as B-RafV600E inhibitors

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

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