Advanced modeling of salt-inducible kinase (SIK) inhibitors incorporating protein flexibility through molecular dynamics and cross-docking

Docking results

The SIK3 structure was used as a template to model the structures of SIK1 and SIK2. SIK1 shares 77.7% sequence identity and 58.0% sequence similarity with SIK3, while SIK2 shares 75.3% sequence identity and 58.4% sequence similarity with SIK3. These values demonstrate a high degree of similarity among the studied PKs, which is expected to correspond to significant structural resemblance. The quality of the models was evaluated using PROCHECK⁵⁸ (Ramachandran plots are provided in the supplementary material, Figure S1).

Docking…