Table 3.
Molecular docking analysis of curcumin and its derivatives with SARS-CoV-2 Spike protein Receptor binding domain (6M0J). 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 | –9.81 | –0.15 | –8.35 | –15.1512 |
| BHBC | −5.33 | –0.13 | –7.96 | 0 |
| MNC | –7.96 | –0.27 | –7.38 | –4.24687 |
| BDMC | –10.01 | –0.12 | –9.18 | –13.9824 |
| 1 | –7.58 | –0.36 | –6.19 | –18.3489 |
| 2 | –8.81 | –0.31 | –8.38 | 1.2654 |
| 3 | –6.14 | –0.34 | –5.45 | –6.95102 |
| 4 | –8.88 | –0.18 | –7.98 | –14.0321 |
| 5 | –6.23 | –0.26 | –5.88 | –3.5891 |
| 6 | –7.16 | –0.37 | –6.15 | –10.1688 |
| 7 | –6.89 | –0.25 | –5.98 | –9.12515 |
| 8 | –5.49 | –0.12 | –3.90 | –5.92265 |
| 9 | –6.92 | –0.18 | –6.22 | –6.96719 |
| 10 | –7.03 | –0.24 | –6.33 | –7.0 |
| 11 | –6.88 | –0.27 | –6.23 | –6.44363 |
| 12 | –7.95 | –0.41 | –5.70 | –2.5581 |
| 13 | –6.11 | –0.39 | –5.42 | –7.34943 |
| 14 | –7.45 | –0.19 | –6.40 | –10.5367 |
| 15 | –5.74 | –0.39 | –5.51 | –2.36748 |
| 16 | –7.83 | –0.27 | –7.48 | –6.64321 |
| DMC | –5.98 | –0.19 | –5.38 | –5.99913 |
| FAC | –5.85 | –0.38 | –5.25 | –6.46613 |
| IBC | –6.65 | –0.15 | –6.20 | –1.52841 |
| IVC | –8.96 | –0.43 | –7.73 | –12.2707 |
| SYC | –5.87 | –0.29 | –5.43 | –4.4411 |
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.