Table 5. Energy overview Descriptors of Benidipine with ALR2 & RAGE.
Energy Overview: Descriptors | Benidipine with ALR2 (Kcal/mol) | Benidipine with RAGE Kcal/mol |
Total Energy | -206.34 | -150.4 |
External Ligand interactions | -224.29 | -140.92 |
Protein - Ligand interactions | -224.29 | -140.92 |
Steric (by PLP) | -217.31 | -137.8 |
Steric (by LJ12-6) | 26.64 | -23.09 |
Hydrogen bonds | -6.97 | -3.11 |
Hydrogen bonds (no directionality) | -9.05 | -6.19 |
Electrostatic (short range) | 0 | 0 |
Electrostatic (long range) | 0 | 0 |
Internal Ligand interactions | 17.95 | -10.77 |
Torsional strain | 3.99 | 0 |
Torsional strain (sp2-sp2) | 0 | 0 |
Hydrogen bonds | 0 | 0 |
Steric (by PLP) | 13.96 | -20.26 |
Steric (by LJ12-6) | 115.44 | 84.78 |
Electrostatic | 0 | 0 |