Get started
Work

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)

Year: 2011
Type: article
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.
DOI: 10.1021/jm101330h
Authors: Huameng Li, Aiguo Liu, Zhenjiang Zhao, Yufang Xu, Jiayuh Lin, David Jou, Chenglong Li
Institutions: The Ohio State University, Nationwide Children's Hospital, Tongji Hospital, Abigail Wexner Research Institute, Huazhong University of Science and Technology, East China University of Science and Technology, State Key Laboratory of Bioreactor Engineering
Language: English
Open Access status: green
OpenAlex ID: W2033700747
FWCI: 8.155
Cites: 21
Cited by: 85
Related to: 10