Table 2.
MM/GBSA profiles of top-ranked compounds while interacting with the homology modelled protein.
| Drugs Name |
Binding free energy (kcal/mol) | van der Waals interactions (kcal/mol) | Coulomb Energy (kcal/mol) |
Covalent bonding (kcal/mol) |
H-bond (kcal/mol) |
Lipopjilicity (kcal/mol) | Solv_GB (kcal/mol) |
|---|---|---|---|---|---|---|---|
| Elvitegravir | -45.32 | -41.14 | -37.97 | 3.31 | -3.24 | -13.40 | 51.82 |
| MK-4965 | -39.14 | -35.45 | -6.03 | 0.85 | -0.46 | -14.73 | 20.51 |
| Triciribine phosphate | -22.47 | -27.56 | -29.33 | 3.25 | -4.99 | -3.39 | 43.23 |
| Lopinavir | -18.99 | -17.71 | -6.252 | 1.39 | -0.37 | -6.82 | 11.80 |
| Filociclovir | -24.83 | -26.86 | -23.86 | 7.85 | -1.73 | -5.32 | 27.19 |