Discovery of Potential Orthosteric and Allosteric Antagonists of P2Y1R from Chinese Herbs by Molecular Simulation Methods

  title={Discovery of Potential Orthosteric and Allosteric Antagonists of P2Y1R from Chinese Herbs by Molecular Simulation Methods},
  author={Xu Zhang and Fang Lu and Yankun Chen and Ganggang Luo and Ludi Jiang and Lian-sheng Qiao and Yanling Zhang and Yuhong Xiang},
  journal={Evidence-based Complementary and Alternative Medicine : eCAM},
  • Xu Zhang, Fang Lu, Yuhong Xiang
  • Published 21 August 2016
  • Biology, Chemistry
  • Evidence-based Complementary and Alternative Medicine : eCAM
P2Y1 receptor (P2Y1R), which belongs to G protein-coupled receptors (GPCRs), is an important target in ADP-induced platelet aggregation. The crystal structure of P2Y1R has been solved recently, which revealed orthosteric and allosteric ligand-binding sites with the details of ligand-protein binding modes. And it suggests that P2Y1R antagonists, which recognize two distinct sites, could potentially provide an efficacious and safe antithrombotic profile. In present paper, 2D similarity search… 
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