Table 4.
The ligand energies (kcal/mol), binding free energy (kcal/mol), rmsd/ub, and rmsd/lb of the conformers generated of all the docked phytoconstituents
| Compound name | Ligand energies (kcal/mol) | Binding free energies of conformers (kcal/mol) | rmsd/ub | rmsd/lb |
|---|---|---|---|---|
| Native Ligand | 689.51 | – 7.2 | 0 | 0 |
| – 7.1 | 11.569 | 9.551 | ||
| – 7 | 3.954 | 3.154 | ||
| – 6.9 | 14.845 | 11.338 | ||
| – 6.8 | 10.337 | 7.01 | ||
| – 6.7 | 1.683 | 1.445 | ||
| – 6.6 | 7.21 | 2.806 | ||
| – 6.5 | 17.14 | 14.594 | ||
| – 6.4 | 6.309 | 2.65 | ||
| Apigenin | 192.64 | – 8.7 | 0 | 0 |
| – 7.4 | 10.327 | 4.068 | ||
| – 7.3 | 10.821 | 4.626 | ||
| – 7.2 | 21.133 | 19.956 | ||
| – 6.9 | 35.515 | 34.274 | ||
| – 6.9 | 35.782 | 34.596 | ||
| – 6.8 | 33.332 | 31.774 | ||
| – 6.8 | 10.029 | 4.368 | ||
| – 6.7 | 9.059 | 6.294 | ||
| Ferulic Acid | 470.67 | – 6.8 | 0 | 0 |
| – 6.4 | 6.204 | 1.962 | ||
| – 5.9 | 19.764 | 19.019 | ||
| – 5.9 | 20.297 | 19.456 | ||
| – 5.6 | 39.562 | 37.223 | ||
| – 5.5 | 35.688 | 35.127 | ||
| – 5.4 | 36.304 | 35.659 | ||
| – 5.1 | 22.572 | 21.564 | ||
| – 5.1 | 20.025 | 18.771 | ||
| Genkwanin | 206.69 | – 7.5 | 0 | 0 |
| – 7.1 | 24.283 | 22.091 | ||
| – 7 | 37.334 | 34.875 | ||
| – 6.5 | 25.831 | 23.254 | ||
| – 6.5 | 25.252 | 22.573 | ||
| – 6.5 | 24.856 | 21.891 | ||
| – 6.5 | 25.269 | 23.189 | ||
| – 6.4 | 24.678 | 23.526 | ||
| – 6.2 | 25.372 | 23.061 | ||
| p-Coumaric acid | 86.43 | – 6.4 | 0 | 0 |
| – 6.2 | 5.781 | 1.352 | ||
| – 5.8 | 36.105 | 35.604 | ||
| – 5.6 | 19.899 | 19.203 | ||
| – 5.5 | 5.985 | 4.033 | ||
| – 5.3 | 20.45 | 19.509 | ||
| – 5.1 | 19.394 | 18.094 | ||
| – 5 | 46.168 | 46.046 | ||
| – 5 | 5.274 | 3.587 | ||
| Protocatechuic acid | 69.09 | – 5.9 | 0 | 0 |
| – 5.8 | 3.823 | 2.267 | ||
| – 5.7 | 20.234 | 19.688 | ||
| – 5.7 | 37.453 | 36.16 | ||
| – 5.3 | 37.892 | 36.5 | ||
| – 5.3 | 20.033 | 19.486 | ||
| – 5.1 | 34.46 | 34.289 | ||
| – 5 | 34.43 | 34.254 | ||
| – 5 | 45.895 | 45.58 | ||
| Syringic acid | 837.9 | – 5.7 | 0 | 0 |
| – 5.4 | 3.552 | 0.385 | ||
| – 5.3 | 5.175 | 2.812 | ||
| – 5.2 | 4.587 | 2.804 | ||
| – 5.2 | 15.57 | 13.004 | ||
| – 5.1 | 22.174 | 19.227 | ||
| – 5.1 | 15.49 | 13.102 | ||
| – 5.1 | 22.457 | 19.465 | ||
| – 5 | 3.615 | 3.153 | ||
| Vanillic acid | 85.01 | – 5.5 | 0 | 0 |
| – 5.5 | 28.978 | 28.041 | ||
| – 5.5 | 4.174 | 1.335 | ||
| – 5.3 | 28.558 | 27.034 | ||
| – 5.2 | 28.09 | 26.65 | ||
| – 5 | 21.792 | 20.446 | ||
| – 5 | 29.168 | 28.414 | ||
| – 5 | 22.059 | 20.823 | ||
| – 4.9 | 29.605 | 27.718 |