CD39 and other ectonucleotidases control extracellular nucleotide and nucleoside levels, especially those of ATP and adenosine. CD39 is proposed as a drug target for the immunotherapy of cancer and infections. Currently, potent and selective CD39 inhibitors are not available. The reported CD39 inhibitors (e.g., nucleotide analogs and polyoxometalates) are weakly/moderately potent. A novel non-nucleotide CD39 inhibitor with improved potency is to be identified by utilizing infiniSee, SeeSAR and analysis using Mona and SMARTS tools. In our group, we have established assays for monitoring CD39 reactions as a prerequisite for the identification and characterization of novel CD39 modulators.
Vigneshwaran intends to achieve the following milestones:
- Screening of molecules and identification of novel scaffolds
- Investigation of interaction and energetics of the scaffolds using homology models of human CD39
- Analysis of the scaffolds and selection of analogs to be purchased