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The calculated MM-PBSA binding free energies of Spike, RdRp. Mpro and helicase complexes.
| Protein ligand complex | MM-PBSA (kcal/mol) | Electrostatic energy (kcal/mol) | ΔG Bind vdWc (kcal/mol) | ΔG Solv GBd (kcal/mol) |
|---|---|---|---|---|
| Spike -Suramine | −12.36 | −10.452 | −20.962 | 8.087 |
| RdRp-Glycyrrhizin | −13.54 | −12.083 | −24.326 | 9.442 |
| Mpro-Imatinib | −11.25 | −9.301 | −20.322 | 7.330 |
| Helicase-Suramin | −9.28 | −8.567 | −18.231 | 6.550 |
