Table 1 The top ten compounds – Djh1 to Djh10 with their structure, docking score (kcal/mol), MM-GBSA ΔG (kcal/mol), MMGBSA (ΔG-Coulomb), and SASA (Å2).
Compound ID | Structure | XP docking score (Kcal/mol) | MM-GBSA ΔG (Kcal/mol) | MM-GBSA (ΔG-Coulomb) | SASA (Ǻ2) |
|---|---|---|---|---|---|
Djh1 |
| −10.214 | −60.70 | −12.92 | 478.168 |
Djh2 |
| −10.126 | −45.64 | −5.60 | 408.104 |
Djh3 |
| −10.122 | −43.20 | −12.97 | 436.787 |
Djh4 |
| −9.308 | −58.36 | −16.25 | 354.017 |
Djh5 |
| −9.127 | −54.32 | −15.86 | 377.260 |
Djh6 |
| −9.040 | −63.18 | −5.02 | 451.660 |
Djh7 |
| −8.630 | −63.04 | −11.42 | 354.017 |
Djh8 |
| −8.172 | −67.98 | 4.61 | 446.080 |
Djh9 |
| −8.144 | −60.71 | −19.57 | 393.844 |
Djh10 |
| −8.139 | −64.20 | −4.54 | 354.017 |
Inavolisib |
| −5.922 | −57.51 | −20.54 | 635.095 |
Alpelisib |
| −9.295 | −50.27 | −12.78 | 711.630 |
Copanlisib |
| −4.029 | −21.56 | −3.55 | - |
