Table 2.
Binding atoms, distance, and interaction category of amygdalin with COVID-19 related targets.
| Targets | Binding atoms | Distance | Interaction category | Types |
|---|---|---|---|---|
| ACE2 | A:HIS345:HE2 - MOL001320:O10 | 1.84229 | Hydrogen Bond | Conventional Hydrogen Bond |
| MOL001320:H45 - A:THR371:OG1 | 2.48164 | Hydrogen Bond | Conventional Hydrogen Bond | |
| MOL001320:H55 - A:CYS361:O | 2.40125 | Hydrogen Bond | Conventional Hydrogen Bond | |
| A:PRO346:HD2 - MOL001320:O30 | 2.45426 | Hydrogen Bond | Carbon Hydrogen Bond | |
| A:HIS505:HE1 - MOL001320:O10 | 2.72189 | Hydrogen Bond | Carbon Hydrogen Bond | |
| MOL001320:H44 - A:THR371:OG1 | 2.85535 | Hydrogen Bond | Carbon Hydrogen Bond | |
| MOL001320:H54 - A:CYS344:O | 2.43107 | Hydrogen Bond | Carbon Hydrogen Bond | |
| A:TYR510 - MOL001320 | 4.9534 | Hydrophobic | Pi-Pi T-shaped | |
| Mpro | A:SER144:HN - MOL001320:O26 | 2.76804 | Hydrogen Bond | Conventional Hydrogen Bond |
| A:CYS145:SG - MOL001320:O17 | 3.71570 | Hydrogen Bond | Conventional Hydrogen Bond | |
| A:HIS163:HE2 - MOL001320:O24 | 2.11830 | Hydrogen Bond | Conventional Hydrogen Bond | |
| A:ASP187:HA - MOL001320:O13 | 2.68742 | Hydrogen Bond | Carbon Hydrogen Bond | |
| MOL001320:H38 - A:GLU166:O | 2.50247 | Hydrogen Bond | Carbon Hydrogen Bond | |
| MOL001320:H42 - A:HIS164:O | 2.69184 | Hydrogen Bond | Carbon Hydrogen Bond | |
| MOL001320:H46 - A:HIS164:O | 2.63320 | Hydrogen Bond | Carbon Hydrogen Bond | |
| MOL001320:H58 - A:GLU166:OE1 | 2.84674 | Hydrogen Bond | Carbon Hydrogen Bond | |
| MOL001320:H45 - A:HIS41 | 2.32425 | Hydrogen Bond | Pi-Donor Hydrogen Bond | |
| MOL001320 - A:LEU167 | 5.19132 | Hydrophobic | Pi-Alkyl | |
| MOL001320 - A:PRO168 | 5.19354 | Hydrophobic | Pi-Alkyl | |
| RdRp | MOL001320:H53 - A:CYS316:O | 1.85071 | Hydrogen Bond | Conventional Hydrogen Bond |
| A:SER368:HB2 - MOL001320:N9 | 2.47321 | Hydrogen Bond | Carbon Hydrogen Bond | |
| MOL001320:H50 - A:CYS316:O | 2.81425 | Hydrogen Bond | Carbon Hydrogen Bond | |
| MOL001320:H57 - A:SER288:OG | 2.41247 | Hydrogen Bond | Carbon Hydrogen Bond | |
| A:ARG200:NH1 - MOL001320 | 4.72350 | Electrostatic | Pi-Cation | |
| MOL001320 - A:LEU314 | 4.49061 | Hydrophobic | Pi-Alkyl | |
| MOL001320 - A:VAL321 | 5.08548 | Hydrophobic | Pi-Alkyl | |
| MOL001320 - A:CYS366 | 4.78123 | Hydrophobic | Pi-Alkyl |