Table 7.
Interaction of dihydroxyacidissiminol with amino acid residues of cathepsin L, Nsp13 helicase, and spike protein receptor-binding domain (S-RBD).
| Residue (Cathepsin L) | Distance | Category | Type |
| Dihydroxyacidissiminol | |||
| TRP26 | 2.68 | Hydrogen Bond | Conventional Hydrogen Bond |
| GLY164 | 2.06 | Hydrogen Bond | Conventional Hydrogen Bond |
| TRP189 | 2.10 | Hydrogen Bond | Conventional Hydrogen Bond |
| GLY23 | 3.60 | Hydrogen Bond | Carbon Hydrogen Bond |
| HIS163 | 3.64 | Electrostatic | Pi-Cation |
| TRP189 | 3.67 | Hydrophobic | Pi-Sigma |
| TRP189 | 3.99 | Hydrophobic | Pi-Sigma |
| CYS25 | 4.81 | Other | Pi-Sulfur |
| MET70 | 5.04 | Other | Pi-Sulfur |
| GLY23, SER24 | 4.38 | Hydrophobic | Amide-Pi Stacked |
| ALA135 | 4.15 | Hydrophobic | Pi-Alkyl |
| Residue (Nsp13 helicase) | Distance | Category | Type |
| Dihydroxyacidissiminol | |||
| PRO514 | 2.29 | Hydrogen Bond | Conventional Hydrogen Bond |
| TYR515 | 4.64 | Hydrophobic | Pi-Alkyl |
| HIS554 | 4.06 | Hydrophobic | Pi-Alkyl |
| PRO406 | 4.13 | Hydrophobic | Pi-Alkyl |
| Residue (S-RBD) | Distance | Category | Type |
| Dihydroxyacidissiminol | |||
| ASP364 | 1.89 | Hydrogen Bond | Conventional Hydrogen Bond |
| B:TRP436 | 2.29 | Hydrogen Bond | Conventional Hydrogen Bond |
| CYS336 | 2.38 | Hydrogen Bond | Conventional Hydrogen Bond |
| PHE342 | 2.70 | Hydrogen Bond | Conventional Hydrogen Bond |
| ASN343 | 1.94 | Hydrogen Bond | Conventional Hydrogen Bond |
| LEU441 | 3.58 | Hydrophobic | Pi-Sigma |
| TRP436 | 3.98 | Hydrophobic | Pi-Sigma |
| PHE374 | 4.75 | Hydrophobic | Pi-Pi T-shaped |
| VAL367 | 4.58 | Hydrophobic | Alkyl |