Table 2.
Non bond interaction between SARS-CoV-2 main protease and top 3 compound.
| PubChem CID | Residues in contact | Interaction type | Distance in Å |
|---|---|---|---|
| 5281672 | ASP187 | Conventional Hydrogen Bond | 2.96 |
| THR26 | Conventional Hydrogen Bond | 1.98 | |
| THR26 | Conventional Hydrogen Bond | 1.91 | |
| MET165 | Carbon Hydrogen Bond | 2.75 | |
| GLN189 | Pi-Donor Hydrogen Bond | 3.2 | |
| MET49 | Pi-alkyl | 5.2 | |
| CYS145 | Pi-alkyl | 5.22 | |
| MET49 | Pi-alkyl | 4.39 | |
| CYS145 | Pi-alkyl | 4.77 | |
| 5481961 | GLY143 | Conventional hydrogen bond | 2.12 |
| GLU166 | Conventional hydrogen bond | 2.33 | |
| ASN142 | Conventional hydrogen bond | 1.98 | |
| THR26 | Conventional hydrogen bond | 1.76 | |
| MET49 | Alkyl | 3.81 | |
| HIS41 | Pi-alkyl | 3.91 | |
| CYS145 | Pi-alkyl | 5.27 | |
| LEU27 | Pi-alkyl | 5.45 | |
| CYS145 | Pi-alkyl | 4.26 | |
| 586373 | GLY143 | Conventional hydrogen bond | 2.37 |
| GLU166 | Conventional hydrogen bond | 2.17 | |
| GLN189 | Conventional hydrogen bond | 3.02 | |
| CYS145 | Conventional hydrogen bond | 2.54 | |
| ARG188 | Conventional hydrogen bond | 2.24 | |
| THR26 | Conventional hydrogen bond | 1.86 | |
| THR25 | Carbon hydrogen bond | 2.99 | |
| GLU166 | Carbon hydrogen bond | 2.54 | |
| THR25 | Carbon hydrogen bond | 2.62 | |
| CYS145 | Pi-sulfur | 5.33 | |
| MET165 | Pi-alkyl | 4.23 |