Drug design targeting protein-protein interactions (PPIs) using multiple ligand simultaneous docking (MLSD) and drug repositioning: discovery of raloxifene and bazedoxifene as novel inhibitors of IL-6/GP130 interface.

@article{Li2014DrugDT,
  title={Drug design targeting protein-protein interactions (PPIs) using multiple ligand simultaneous docking (MLSD) and drug repositioning: discovery of raloxifene and bazedoxifene as novel inhibitors of IL-6/GP130 interface.},
  author={Huameng Li and Hui Xiao and Li Lin and David Jou and V. Sheeja Kumari and Jiayuh Lin and Chenglong Li},
  journal={Journal of medicinal chemistry},
  year={2014},
  volume={57 3},
  pages={632-41}
}
The IL-6/GP130/STAT3 pathway is critical for the progression of multiple types of cancers. We report here the discovery of raloxifene and bazedoxifene as novel inhibitors of IL-6/GP130 protein-protein interactions (PPIs) using multiple ligand simultaneous docking (MLSD) and drug repositioning approaches. Multiple drug scaffolds were simultaneously docked into hot spots of GP130 D1 domain by MLSD to compete with the key interacting residues of IL-6, followed by tethering to generate virtual hit… CONTINUE READING
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Multiple Ligand Simultaneous Docking (MLSD) and Its Applications to Fragment Based Drug Design and Drug Repositioning

  • H. Li
  • PhD Dissertation,
  • 2012
Highly Influential
4 Excerpts

ACS Paragon Plus Environment Journal of Medicinal Chemistry 1 2 3 4 5

  • Vandana Kumari
  • 2011
2 Excerpts

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