Discriminatory analysis based molecular docking study for in silico identification of epigallocatechin-3-gallate (EGCG) derivatives as B-RafV600E inhibitors. Issue 71 (19th September 2017)

• Record Type: Journal Article
• Authors: Ying, Huazhou; Xie, Jiangfeng; Liu, Xingguo; Yao, Tingting; Dong, Xiaowu; Hu, Chunqi
• Is Part Of: RSC advances. Volume 7:Issue 71(2017)
• Page Start: 44820
• Page End: 44826
• Publication Date: 2017-09-19
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c7ra04788f
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Virtual screening and biological testing were utilized to identify novel B-Raf V600E inhibitors. 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, andC3 ) 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.