Table 2.
S.No. | Ligands | Envelope protein | Membrane protein | Spike protein | ACE2 |
---|---|---|---|---|---|
1. | Cinnamaldehyde | −5.75 | −20.25 | −25.87 | −30.66 |
2. | Eucalyptol | −15.09 | −21.98 | NA | −12.17 |
3. | Eugenol | −17.87 | −24.58 | −22.04 | −26.87 |
4. | Cis-beta-Ocimene | −12.40 | −18.53 | −14.32 | −25.28 |
5. | Trans-Beta-Ocimene | −25.86 | −23.97 | −16.62 | −22.76 |
6. | Limonene | −14.95 | −18.33 | −17.87 | −23.60 |
7. | Bicyclo (4.1.0) Hept-3-ene 3,7,7 Trimethyl | −21.70 | −20.27 | −17.30 | −15.75 |
8. | m-Cymene | −19.83 | −20.85 | −18.20 | −24.67 |
9. | p-Cymene | −19.86 | −24.31 | −18.55 | −22.21 |
10. | Thymol | −18.65 | −24.91 | −19.79 | −28.22 |
11. | Geranial | −18.36 | −22.44 | −22.99 | −30.59 |
12. | Known inhibitor/agonist | – | – | −30.85 (DRI-C23041) | −12.71 (metformin) |
**binding energy values (in kcal/mol) of protein-ligand complexes.