Table 4 MMGBSA analysis
Peptide/Conjugate | Average G binding energy (kcal/mol) | Average H-bond energy (kcal/mol) | Average lipophilic energy (kcal/mol) | Average vdW energy (kcal/mol) |
|---|---|---|---|---|
NPFF | − 85.7 | − 4.5 | − 20.6 | − 67.8 |
Gallate-NPFF | − 50.6 | − 1.2 | − 20.7 | − 42.3 |
Pomolate-NPFF | − 57.3 | − 0.2 | − 23.2 | − 57.6 |
Sinapate-NPFF | − 74.9 | − 0.9 | − 26.6 | − 65.6 |
Betanin-NPFF | − 82.5 | − 1.7 | − 26.7 | − 68.2 |
Betanin-di-NPFF | − 89.2 | − 1.1 | − 35.4 | − 83.6 |
Betanin-Tri-NPFF | − 90.2 | − 1.8 | − 38.4 | − 87.8 |
MiF-1 | − 29.5 | − 0.66 | − 9.7 | − 27.2 |
Gallate-MiF-1 | − 68.0 | − 2.98 | − 16.3 | − 45.8 |
Pomolate-MiF-1 | − 31.2 | − 0.1 | − 14.5 | − 29.1 |
Sinapate-MiF-1 | − 30.9 | − 0.46 | − 10.9 | − 26.3 |
Betanin-MiF-1 | − 75.9 | − 2.4 | − 16.8 | − 61.6 |
Betanin-di-MiF-1 | − 74.9 | − 3.2 | − 16.2 | − 63.9 |
Betanin-tri-MiF-1 | − 85.4 | − 3.3 | − 20.0 | − 86.0 |
FGGFTGARKSARKLANQ | − 54.8 | − 2.86 | − 18.5 | − 59.1 |