Table 5. Grid-Box (Residues Specific)-Based Docking Experimentation of Hmgcr Protein of M. musculus with Standardized Cholesterol-Lowering Drugsa.
| Drugs | ΔGbind (kcal/mol) | Inhibition constant (Ki) | ΔEvdw | ΔEele | ΔEMM | ΔE(unbound) | ΔE(torsional) | ΔE(total Internal) | ΔE(intermolecular) |
|---|---|---|---|---|---|---|---|---|---|
| Atorvastatin | –8.99 | 256.29 nM | –12.53 | –0.3 | –12.83 | –3.44 | 3.84 | –3.44 | –12.83 |
| Cerivastatin | –6.91 | 8.66 μM | –10.38 | –0.1 | –10.48 | –2.82 | 3.57 | –2.82 | –10.47 |
| Fluvastatin | –7.24 | 4.96 μM | –9.83 | –0.15 | –9.98 | –2.06 | 2.74 | –2.06 | –9.98 |
| Mevastatin | –8.56 | 531.02 nM | –10.71 | –0.04 | –10.75 | –2.02 | 2.2 | –2.02 | –10.76 |
| Rosuvastatin | –8.58 | 515.63 nM | –11.79 | –0.08 | –11.87 | –1.97 | 3.29 | –1.97 | –11.87 |
| Simvastatin | –8.66 | 450.92 nM | –10.78 | –0.07 | –1.99 | –1.99 | 2.2 | –1.99 | –10.85 |
a
ΔEvdw = van der Waals energy; ΔEele = electrostatic energy; ΔEMM = molecular mechanics.