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Published on: January 27, 2014
Rapid discovery of (+)-magnolin as a selective HCAR1 inhibitor
Lei Zheng1,2, Yizhe Dai1, Tianxiang Fu3
1NYU-ECNU Center for Computational Chemistry, NYU Shanghai, Shanghai, 200124, China. jz2@nyu.edu.
Abstract:
Hydroxycarboxylic acid receptor 1 (HCAR1) is a Gi/o-coupled GPCR with few validated inhibitors. By exploiting the high structural conservation of the HCAR1 ligand-binding pocket with its homologs HCAR2/3, we used an ML model trained on curated HCAR2/3 bioactivity data. Virtual screening identified (+)-magnolin as a selective HCAR1 inhibitor (IC50 = 7.1 µM), providing a novel chemical starting point and a practical framework for understudied GPCR targets.
