2. Academic Validation
  3. Fragment-based drug design and drug repositioning using multiple ligand simultaneous docking (MLSD): identifying celecoxib and template compounds as novel inhibitors of signal transducer and activator of transcription 3 (STAT3)

Fragment-based drug design and drug repositioning using multiple ligand simultaneous docking (MLSD): identifying celecoxib and template compounds as novel inhibitors of signal transducer and activator of transcription 3 (STAT3)

  • J Med Chem. 2011 Aug 11;54(15):5592-6. doi: 10.1021/jm101330h.
Huameng Li 1,  Aiguo Liu,  Zhenjiang Zhao,  Yufang Xu,  Jiayuh Lin,  David Jou,  Chenglong Li
Affiliations

Affiliation

  • 1 Biophysics Graduate Program, The Ohio State University, Columbus, Ohio 43210, United States.
PMID: 21678971 DOI: 10.1021/jm101330h
Abstract

We describe a novel method of drug discovery using MLSD and drug repositioning, with Cancer target STAT3 being used as a test case. Multiple drug scaffolds were simultaneously docked into hot spots of STAT3 by MLSD, followed by tethering to generate virtual template compounds. Similarity search of virtual hits on drug database identified celecoxib as a novel inhibitor of STAT3. Furthermore, we designed two novel lead inhibitors based on one of the lead templates and celecoxib.

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