Computational investigation reveals Picrasidine C as selective PPARα lead: binding pattern, selectivity mechanism and ADME/tox profile

@article{Li2019ComputationalIR,
  title={Computational investigation reveals Picrasidine C as selective PPAR$\alpha$ lead: binding pattern, selectivity mechanism and ADME/tox profile},
  author={Fangfei Li and Han-xun Wang and Ying Wang and Shasha Feng and Baichun Hu and Xiangyu Zhang and Jian Wang and Wei Li and Maosheng Cheng},
  journal={Journal of Biomolecular Structure and Dynamics},
  year={2019},
  volume={38},
  pages={5401 - 5418}
}
Abstract Natural products and their derivatives have been recognized as an important source of therapeutic agents for many years. Previously we isolated a dimeric β-carboline-type alkaloid Picrasidine C from the root of Picrasma quassioides as subtype-selective peroxisome proliferator-activated receptor α (PPARα) agonist. In order to modify this natural product for better affinity and druggability, we investigated a series of properties exhibited by Picrasidine C, such as its binding mode with… 
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