Research

Our lab focuses on the development and application of computational tools to annotate the functions of proteins. The two major research areas of our group include:

1. Structure-Based Drug Design for Membrane Transporters. In human, there are over 400 Solute Carrier (SLC) transporters that modulate the import and efflux of a variety of solutes across cell membranes, including nutrients, neurotransmitters, ions, and drugs. We characterize interactions between small molecules with human SLC transporters important for drug bioavailability (e.g., PepT1) and disease (e.g., LAT1, GLUT1).

Homology models of the amino acid transporters ASCT2 and LAT-1 (Colas et al, 2016).

 

 

 

 

 

 

 

2. Structural Bioinformatics and Systems Pharmacology. Systems pharmacology subject has emerged as a discipline that focuses on drug action at the organ level to a discipline that combines traditional pharmacokinetic and pharmacodynamic modeling with recent systems and structural biology approaches. Structural biology has long been an area in which experimental data and computational modeling have been integrated to obtain biological knowledge. We adapted our drug discovery platform to protein kinases, providing a framework for designing potent kinase inhibitors with optimal binding profiles that target disease signaling pathways. We also develop structural bioinformatics tools to describe drug action, including drug binding and transcriptional response.

Structure-figurePolypharmacology of the anti-cancer drug Sorafenib.