Table 1.
Result showing outcome of GLIDE molecular docking in XP mode and Binding free energies result from Prime analysis using MMGBSA approach. The docking was performed using Grid of core residues of active site of RNA-dependent RNA polymerase.
| Antiviral molecules | Docking score (in Kcal/mol) |
Glide E-model (in kcal/mol) |
Binding gibbs free energy change (in kcal/mol) |
|---|---|---|---|
| Ribavarin | −6.11 | −39.97 | −24.87 |
| Remesdivir | −6.04 | −72.07 | −41.04 |
| VTRM1 | −7.95 | −99.57 | −34.44 |
| VTRM1.1 | −7.24 | −79.89 | −53.39 |
| VTRM1.2 | −5.28 | −48.47 | −36.63 |
| GTP | −6.42 | −116.24 | −36.12 |
| ATP | −6.12 | −98.25 | −19.99 |