Table 1.
Docking score and MM/GBSA, ΔGbind (kcal/mol).
| Sr. no. | Compound names | Glide docking score | MM/GBSA ΔGbind |
|---|---|---|---|
| 1. | Angiotensin II | –6.966 | –98.338 |
| 2. | Sofosbuvir | –7.001 | –85.6 |
| 3. | Paclitaxel | –10.1 | –83.022 |
| 4. | Nelfinavir | –6.197 | –79.902 |
| 5. | Octreotide | –7.795 | –78.405 |
| 6. | Ritonavir | –9.37 | –76.259 |
| 7. | Floctafenine | –8.078 | –72.19 |
| 8. | Terlipressin | –10.332 | –71.868 |
| 9. | Flavin adenine dinucleotide | –8.849 | –70.809 |
| 10. | Lomitapide | –7.323 | –70.01 |
| 11. | Carfilzomib | –7.606 | –69.032 |
| 12. | Riboflavin | –8.67 | –68.72 |
| 13. | Idarubicin | –9.097 | –66.23 |
| 14. | Rutin | –11.287 | –64.905 |
| 15. | Tenofoviralafenamide | –7.266 | –64.704 |
| 16. | Delavirdine | –7.237 | –63.6 |
| 17. | Imidurea | –7.316 | –62.075 |
| 18. | Pimozide | –7.807 | –61.9 |
| 19. | Lopinavir | –7.252 | –61.363 |
| 20. | Daunorubicin | –8.403 | –61.26 |
| 21. | Saquinavir | –7.872 | –60.87 |