Discovery of Farnesoid X Receptor Antagonists Based on a Library of Oleanolic Acid 3-O-Esters through Diverse Substituent Design and Molecular Docking Methods

Discovery of Farnesoid X Receptor Antagonists Based on a Library of Oleanolic Acid 3-O-Esters through Diverse Substituent Design and Molecular Docking Methods

The pentacyclic triterpene oleanolic acid (OA, 1) with known farnesoid X receptor (FXR) modulatory activity was modified at its C-3 position to find new FXR-interacting agents. A diverse substitution library of OA derivatives was constructed in silico through a 2D fingerprint similarity cluster stra...

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Bibliographic Details
Main Authors: Shao-Rong Wang, Tingting Xu, Kai Deng, Chi-Wai Wong, Jinsong Liu, Wei-Shuo Fang
Format: Article
Language:English
Published: MDPI AG 2017-04-01
Series:Molecules
Subjects:
FXR antagonist
oleanolic acid
compound diversity
library design
molecular modeling
Online Access:http://www.mdpi.com/1420-3049/22/5/690

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http://www.mdpi.com/1420-3049/22/5/690

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