Table 4.
Interaction binding energy (kcal/mol) and binding accuracy (RMSD; Å) of ZFE-derived compounds and the co-crystallized ligand within TGFBR1 kinase (PDB ID: 6B8Y; 1.65 Å).
| # | Molecule | Energy Score (S; kcal/mol) |
RMSD (Å) |
|---|---|---|---|
| - | 6B8Y co-crystallized ligand | −5.102 | 1.1231 |
| 1 | Amphibine H. | −6.6039 | 1.5284 |
| 2 | Amphibine B. | - | - |
| 3 | Amphibine D. | - | - |
| 4 | Amphibine E. | - | - |
| 5 | Amphibine E., N-DeMe or Mauritine J. | −4.2228 | 1.5592 |
| 6 | Amphibine F. | - | - |
| 7 | Zizogenin or 2,6-Dihydroxyspirostane-3,12-dione | −1.4649 | 1.5668 |
| 8 | Frangufoline | −4.3323 | 1.5238 |
| 11 | Mauritine A. | - | - |
| 12 | Mauritine F. | - | - |
| 13 | Mauritine E. | −1.8020 | 1.4485 |
| 14 | Mauritine B. | - | - |
| 15 | Mauritine C. | - | - |
| 16 | Mauritine D. | - | - |
| 17 | Mauritine H. | −8.0128 | 1.3190 |
| 19 | Zizimauritic acid C. | −3.9723 | 1.6145 |
| 20 | Zizimauritic acid C., 21-Me ether | - | - |
| 21 | Franganine | −5.6339 | 1.3131 |
| 22 | Prodelphinidin B. or Gallocatechin(4α→8)gallocatechin | −5.4270 | 1.2301 |
| 23 | Sativanine A. | −3.9078 | 1.3504 |
| 25 | Zizyphine F. | −4.9981 | 1.4643 |