Table 1.
Molecular docking interaction of compounds (1a-1 m) and co-crystallized ligand α-ketoamide against 5N5O.
| Compounds | Main protease of SARS coronavirus (PDB ID: 5N5O) |
||
|---|---|---|---|
| Binding affinity (kcal/mol) | No. of H-bonds | H-bonding residues | |
| Psoralen (1a) | −5.6 | 0 | – |
| Bergapten (1b) | −5.8 | 0 | – |
| Imperatorin(1c) | −6.8 | 1 | Cys145 |
| Heraclenin(1d) | −6.8 | 1 | Cys145 |
| Heraclenol(1e) | −7.0 | 5 | Leu141, Gly143, Ser144, Gln189 |
| Saxalin(1f) | −6.4 | 2 | Glu166, Gln189 |
| Oxepeucedanin(1 g) | −6.8 | 0 | – |
| Angelicin(1 h) | −5.6 | 0 | – |
| Toddacoumaquinone(1i) | −7.8 | 2 | Gly143, Gln189 |
| Aesculetin(1 j) | −6.0 | 3 | Ser144, Cys145, Glu166 |
| α-ketoamide(1k) | −6.6 | 0 | – |
| Hydroxychloroquine(1 l) | −5.8 | 2 | Ser144, Cys145 |
| Synthetic compound (1 m) | −7.1 | 2 | Gly143, Ser144 |