Table 4. The MM-GBSA binding energy and the average structure RMSD of the top fourteen compounds after MDS for 20 ns.
| Compound ID | Binding energy (kcal/mol) | Average structure RMSD (nm) |
|---|---|---|
| Birinapant | −139.154 | 0.171 |
| Atazanavir | −130.299 | 0.180 |
| Lopinavir | −114.654 | 0.138 |
| Cobicistat | −111.296 | 0.214 |
| Alpha-Mangostin | −107.446 | 0.151 |
| 8472 | −102.564 | 0.151 |
| (-)-Epigallocatechin gallate | −88.348 | 0.155 |
| 3754 | −83.21 | 0.160 |
| 3234–0818 | −77.978 | 0.157 |
| 2583–0433 | −73.954 | 0.201 |
| 8458 | −70.288 | 0.165 |
| 6886 | −70.18 | 0.171 |
| Rutin | −47.388 | 0.169 |
| Glycitin | −42.627 | 0.175 |
| Sennoside A | 59.744 | 0.138 |