Table 3 MMGBSA analysis indicating binding energy of all the complexes
Complex (Replica-1) | vdW | EEL | ESURF | EGB | ΔG TOTAL |
|---|---|---|---|---|---|
H-209-KRASG12C | -55.26 | -9.38 | -4.51 | 28.34 | -45.82 |
ZINC001458505494-KRASG12C | -61.41 | -11.74 | -6.01 | 26.56 | -47.61 |
SANC00905-KRASG12C | -71.52 | -20.78 | -9.10 | 18.70 | -53.71 |
PubChem-CID11968893-KRASG12C | -69.60 | -17.03 | -8.53 | 23.89 | -50.28 |
Sotorasib-KRASG12C | -52.47 | -7.00 | -4.06 | 29.21 | -45.42 |
Complex (Replica-2) | vdW | EEL | ESURF | EGB | ΔG TOTAL |
H-209-KRASG12C | -48.78 | -9.82 | -5.86 | 25.38 | -39.08 |
ZINC001458505494-KRASG12C | -42.78 | -5.46 | -4.81 | 17.82 | -35.24 |
SANC00905-KRASG12C | -66.44 | -4.81 | -6.86 | 20.80 | -57.33 |
PubChem-CID11968893-KRASG12C | -66.58 | -10.66 | -6.66 | 32.41 | -51.50 |
Sotorasib-KRASG12C | -51.98 | -11.82 | -6.09 | 29.10 | -40.80 |