Table 4.
Shows the total binding free energy and related term of all the five complexes subjected to MMGBSA analysis
| Complex name | MMGBSA | |||
|---|---|---|---|---|
| ΔvdW | Δelec | ΔSASA | ΔG Total | |
| RdRp-Remdesivir | − 60.22 | − 3.49 | − 5.2762 | − 54.4061 |
| RdRp-Diosmetin-7-O-Beta-d-apiofuranoside | − 64.62 | − 2.301 | − 5.5596 | − 59.486 |
| RdRp-3-O-Alpha-l-arabinopyranosyl-echinocystic acid | − 43.245 | − 10.453 | − 3.736 | − 57.184 |
| RdRp-3′-epi-afroside | − 66.865 | − 3.012 | − 2.245 | − 60.315 |
| RdRp-Genkwanin 8-C-beta-glucopyranoside | − 62.830 | − 1.214 | 0.255 | − 63.695 |
Remdesivir was taken as control. All the energies are given in kcal/mol
Elec electrostatic energy, SASA solvent‐accessible surface area energy, vdW van der Waals energy, G Total total binding free energy, MMGBSA molecular mechanics generalized Born solvent accessibility