Table 4 Components of the free binding energetics between XDYMA, XDYVL, QDWXL, zanubrutinib, acalabrutinib, and ibrutinib with BTK481C expressed in kcal/mol with standard error of means. Computations were made with 200,000 MD trajectory snapshots
Energy Component (kcal/mol) | BTK481C- XDYMA | BTK481C- XDYVL | BTK481C- QDWXL | BTK481C- Zanubrutinib | BTK481C- Acalabrutinib | BTK481C- Ibrutinib |
|---|---|---|---|---|---|---|
∆EvdW | -66.75 ± 0.08 | -64.21 ± 0.07 | -62.22 ± 0.07 | -64.13 ± 0.05 | -57.78 ± 0.06 | -57.98 ± 0.05 |
∆Eelec | -139.74 ± 0.32 | -145.31 ± 0.28 | -72.73 ± 0.41 | -26.51 ± 0.06 | -204.33 ± 0.30 | -29.88 ± 0.05 |
∆GGB | 133.27 ± 0.29 | 142.35 ± 0.24 | 81.25 ± 0.34 | 39.51 ± 0.05 | 215.43 ± 0.28 | 39.96 ± 0.04 |
∆GSA | -10.18 ± 0.01 | -9.52 ± 0.01 | -8.70 ± 0.01 | -7.87 ± 0.01 | -7.51 ± 0.01 | -7.19 ± 0.01 |
∆Ggas | -206.49 ± 0.29 | -209.52 ± 0.28 | -134.95 ± 0.42 | -90.64 ± 0.08 | -262.11 ± 0.29 | -87.86 ± 0.07 |
∆Gsolv | 123.09 ± 0.30 | 132.83 ± 0.24 | 72.55 ± 0.34 | 31.64 ± 0.05 | 207.92 ± 0.28 | 32.77 ± 0.04 |
∆Gbind | -83.40 ± 0.15 | -76.69 ± 0.14 | -62.40 ± 0.12 | -57.00 ± 0.06 | -54.19 ± 0.07 | -55.09 ± 0.06 |