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Binding free energy calculation of the selected bioflavonoids against the SARS-CoV-2 target proteins in comparison to the reference inhibitors.
| S. No. | Compounds | MM/GBSA Binding free energy calculation (kcal/mol) |
||
|---|---|---|---|---|
| TMPRSS2 | 3CLpro | PLpro | ||
| 1. | Hesperidin | −49.50252 | −35.01595 | −43.14713 |
| 2. | Naringin | −65.83854 | −64.76481 | −37.7361 |
| 3. | Camostat (Control for TMPRSS2) | −79.84702 | – | – |
| 4. | GC376 (Control for 3CLpro) | – | −77.88006 | – |
| 5. | GRL0617 (Control for PLpro) | – | – | −39.32349 |
