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The computed (MM-GBSA) binding free energies (ΔGbind) of the selected compounds against Mpro enzymes.
| S.No | Compound Name | MM/GBSA (Kcal/mol) |
|---|---|---|
| 1 | Withanoside II (PubChem CID-101168811) |
−62.50 ± 5.25 |
| 2 | Withanoside IV (PubChemCID-71312551) |
−81.29 ± 4.78 |
| 3 | Withanoside V (PubChem CID-10700345) |
−87.01 ± 5.01 |
| 4 | Sitoindoside IX (PubChem CID -189586) |
−49.90 ± 4.15 |
| 5 | N3 (Control) (PDB ID: 6LU7) |
−86.60 ± 6.16 |
