Format

Send to

Choose Destination
J Med Chem. 2011 Aug 11;54(15):5592-6. doi: 10.1021/jm101330h. Epub 2011 Jul 8.

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).

Author information

1
Biophysics Graduate Program, The Ohio State University, Columbus, Ohio 43210, United States.

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.

PMID:
21678971
PMCID:
PMC4295767
DOI:
10.1021/jm101330h
[Indexed for MEDLINE]
Free PMC Article

Supplemental Content

Full text links

Icon for American Chemical Society Icon for PubMed Central
Loading ...
Support Center