Table 1. Docking Properties of the Small Molecule Inhibitors at the Predicted GTP Binding Site of CoV2-RdRpa.
| Pubchem/DrugBank ID | ligand name | mol. wt (Da) | docking score (kcal/mol) | binding energy (kcal/mol) | H-bond residues | |
|---|---|---|---|---|---|---|
| 1 | 9543495 | FIH | 391.4 | –5.79 | –30.2 | Asp761, Asp618, Trp617, and Ala762 |
| 2 | DBMET03038 | remdesivir (triphosphate) | 527.2 | –5.66 | –34.7 | Lys545, Arg555, Thr556, Asp623, and Ser682 |
| 3 | 9543494 | CCT | 398.5 | –5.59 | –19.7 | Asp761, Trp617, and Ala762 |
| 4 | 657065 | JPC | 434.3 | –5.38 | –13.4 | Trp617, Ala762, Asp761, and Asp760 |
| 5 | 9543496 | SNH | 435.5 | –4.46 | –30.1 | Asp760, Asp618, His810, and Ser814 |
| 6 | 503535 | IPC | 379.5 | –4.12 | –16.2 | Asp761 and Trp617 |
| 7 | GS-461203 | sofosbuvir (triphosphate) | 500.2 | –4.04 | –29.7 | Ser759, Asp960 and Lys798 |
| 8 | 16074785 | lead (optimized) | 478.8 | –6.5 | –30.7 | Asp761, Ala762 and Trp617 |
a
Binding energy represented as “ΔG_binding”.