Table 2.
Predicted binding affinity and Ki values of MC and Curcumin against SARS-CoV-2 proteins
| Predicted binding energy ΔG (kcal/mol) | Predicted inhibition constant (μM) at 298 K (Ki = exp(ΔG/(R × T)) | Ratio of predicted Ki (Curcumin vs MC) | |||
|---|---|---|---|---|---|
| Curcumin | MC | Curcumin | MC | ||
| Methyltransferase (NSP16-NSP10) | − 7.5 | − 10.4 | 3.136 | 0.023 | 136.35 |
| ADP Ribose Phosphatase (NSP3) | − 8.4 | − 10.3 | 0.685 | 0.028 | 24.47 |
| Main Protease | − 6.6 | − 8.1 | 14.348 | 1.138 | 12.61 |
| Rdrp Site 2 | − 6.5 | − 7.4 | 16.989 | 3.713 | 4.58 |
| Nucleocapsid | − 5.2 | − 7.2 | 152.807 | 5.206 | 29.36 |
| Rdrp Site 3 | − 6 | − 7 | 39.545 | 7.299 | 5.42 |
| Endoribonuclease (NSP15) | − 5.8 | − 6.8 | 55.444 | 10.234 | 5.42 |
| Rdrp Site 1 | − 5.7 | − 6.7 | 65.65 | 12.118 | 5.42 |
| Spike Protein Site 3 | − 5.9 | − 6.4 | 46.824 | 20.117 | 2.33 |
| Spike Protein Site 1 | − 5.4 | − 5.9 | 108.988 | 46.824 | 2.33 |
| ACE2 Site 1 | − 5.6 | − 5.8 | 77.735 | 55.444 | 1.41 |
| ACE2 Site 3 | − 5 | − 5.8 | 214.243 | 55.444 | 3.87 |
| Spike Protein Site 2 | − 4.8 | − 5.2 | 300.379 | 152.807 | 1.97 |
| ACE2 Site 2 | − 5.2 | − 5 | 152.807 | 214.243 | 0.72 |