Table 3. Identification of Druggable Protein Cavities and Amino Acids Interactions of Hmgcr Protein with Standardized Drugs Used to Manage Hypercholesterolemia.
| Drugs | Binding affinity (kcal/mol) | Amino acid interactions | Hydrogen-bond interactions |
|---|---|---|---|
| Atorvastatin | –7.4 | TYR516, VAL521, CYS526, VAL529, MET533, ILE535, ALA555, ALA762, ALA767, PRO812, GLN813 | MET533 |
| Cerivastatin | –6.5 | VAL537, ILE761, ALA762, PRO812, GLN813 | ILE761, GLN813 |
| Fluvastatin | –7.3 | TYR516, VAL521, CYS526, VAL529, ILE535, ILE761, PRO812 | ILE535 |
| Mevastatin | –7.4 | TYR516, TYR532, MET533, ILE535, PRO812 | TYR516, MET533, ILE535 |
| Rosuvastatin | –7.1 | TYR516, ILE535, ILE761 | TYR516, ILE535, ILE761 |
| Simvastatin | –7.5 | TYR516, TYR532, MET533, ILE535, VAL537, PRO812 | TYR516, MET533, ILE535 |