Table 3 Components of the free binding energetics between RVKDX, HVKXR, XLKDH, sotorasib, and adagrasib with KRASG12C expressed in kcal/mol with standard error of means. Computations were made with 200,000 MD trajectory snapshots
Energy Component (kcal/mol) | KRASG12C-RVKDX | KRASG12C-HVKXR | KRASG12C-XLKDH | KRASG12C- Sotorasib | KRASG12C- Adagrasib |
|---|---|---|---|---|---|
∆EvdW | -49.67 ± 0.09 | -39.07 ± 0.11 | -42.08 ± 0.09 | -61.65 ± 0.06 | -76.29 ± 0.06 |
∆Eelec | -255.42 ± 0.62 | -550.00 ± 0.85 | -187.97 ± 0.57 | -30.97 ± 0.09 | -200.69 ± 0.25 |
∆GGB | 264.39 ± 0.54 | 546.93 ± 0.75 | 187.04 ± 0.51 | 49.60 ± 0.09 | 214.01 ± 0.24 |
∆GSA | -8.15 ± 0.01 | -6.79 ± 0.01 | -5.66 ± 0.01 | -7.61 ± 0.01 | -8.77 ± 0.01 |
∆Ggas | -305.09 ± 0.62 | -589.07 ± 0.81 | -230.05 ± 0.58 | -92.61 ± 0.10 | -276.98 ± 0.26 |
∆Gsolv | 256.24 ± 0.54 | 540.14 ± 0.75 | 181.38 ± 0.50 | 41.99 ± 0.09 | 205.24 ± 0.24 |
∆Gbind | -48.84 ± 0.13 | -48.93 ± 0.14 | -48.67 ± 0.11 | -50.63 ± 0.07 | -71.73 ± 0.08 |