Molecular modeling and identification of novel glucokinase activators through stepwise virtual screening

- Homology models of three natural variants of human glucokinase were made.
- A 10 ns MD simulation was done on models to assess flexibility of the active site.
- Virtual screening was done to identify potential GK activators for the 3 variants.
- A frequency analysis was done to identify single and multiple variant binders.
- Analysis for presence of different scaffolds was done in identified molecules.