Poster abstracts

Poster number 33 submitted by Huameng Li

Drug Discovery Using Multiple Ligand Simultaneous Docking (MLSD) and Drug Repositioning:Identifying Celecoxib as a Novel Inhibitor of STAT3

Huameng Li (BioPhysics, OSU), Chenglong Li (BioPhysics, OSU)

Abstract:
New drug development still presents grand challenges. Conventional high throughput screening (HTS) drug discovery approach identifies many hits, but few of them can be developed into drugs. Here we describe a novel method to design potential drug candidates, in which selected drug fragments are simultaneously docked to protein binding sites and linked properly to generate new drug candidates. Existing drugs similar to the designed candidates can then be searched, tested, and repositioned to new targets. A test case is presented on cancer target STAT3, in which we identified Celecoxib as a novel inhibitor. Pancreatic cancer cell line assays confirmed that celecoxib inhibits STAT3 phosphorylation and nuclear translocation. The method holds exciting promise for general application.

References:
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Keywords: MLSD, Drug repositioning, Fragment-Based Drug Design