Table 2.
Molecular docking results of curcumin and its derivatives with SARS-CoV Spike protein (6CRV). The top hits with the binding energy lesser than -8.4 are in bold.
| Compound | Binding Energy (ΔG) | Ligand Efficiency | Intermolecular energy | XP H-Bond |
|---|---|---|---|---|
| Curcumin | –10.1 | –0.14 | –8.24 | –10.9724 |
| BHBC | –8.28 | –0.13 | –7.87 | –3.42239 |
| MNC | –8.01 | –0.43 | –6.98 | –8.01452 |
| BDMC | –10.98 | –0.18 | –8.94 | –14.0467 |
| 1 | –5.12 | –0.25 | –4.17 | 0 |
| 2 | –8.55 | –0.41 | –6.56 | –18.4317 |
| 3 | –6.56 | –0.21 | –4.92 | –11.1148 |
| 4 | –8.69 | –0.13 | –6.94 | –19.1539 |
| 5 | –7.03 | –0.19 | –5.93 | –8.47153 |
| 6 | –6.59 | –0.36 | –5.12 | –7.41531 |
| 7 | –7.96 | –0.21 | –6.14 | –7.98548 |
| 8 | –7.55 | –0.19 | –5.14 | –6.14537 |
| 9 | –6.91 | –0.21 | –5.18 | 0 |
| 10 | –7.75 | –0.21 | –6.14 | –6.73473 |
| 11 | –8.02 | –0.19 | –6.19 | –17.2465 |
| 12 | –7.85 | –0.38 | –6.25 | –14.6321 |
| 13 | –5.94 | –0.29 | –4.12 | –11.3576 |
| 14 | –8.75 | –0.25 | –7.19 | –21.1412 |
| 15 | –7.87 | –0.38 | –7.26 | –0.473228 |
| 16 | –8.47 | –0.25 | –6.88 | –8.458912 |
| DMC | –7.89 | –0.21 | –6.41 | –10.47057 |
| FAC | –7.17 | –0.36 | –5.15 | –9.14873 |
| IBC | –7.91 | –0.23 | –7.17 | –6.90341 |
| IVC | –7.43 | –0.44 | –6.67 | –19.9864 |
| SYC | –6.82 | –0.26 | –5.45 | –9.44678 |
Abbreviations: BHBC: 3-5-di-tert-butyl-4-hydroxybenzaldehyde curcumin, MNC: 4-methoxy-1-naphthaldehyde curcumin, BDMC: Bis-demethoxy curcumin, DMC: Demethoxy curcumin, FAC: Ferulic-acid curcumin, IBC: Ibuprofen curcumin, IVC: Isovanillin curcumin, SYC: Syringaldehyde curcumin.