Table 6.
Predicted bonds between interacting atoms of remdesivir and RdRp of SARS-CoV-2.
| S. No. | Amino acid | Amino acid atom | Remdesivir atom | Distance | Nature of interaction |
|---|---|---|---|---|---|
| 1 | LEU708 | H-Acceptor | H52(H-Donor) | 3.06 | Hydrogen bond |
| 2 | HIS133 | H-Donor | H-Acceptor | 2.33 | Hydrogen bond |
| 3 | LEU708 | H-Acceptor | C21(H-Donor) | 3.46 | Hydrogen bond |
| 4 | TYR708 | Pi-Orbital | C–H | 3.72 | Hydrophobic(Pi-Sigma) |
| 5 | LEU240 | C–H | Pi-Orbital | 3.70 | Hydrophobic(Pi-Sigma) |
| 6 | LEU240 | C–H | Pi-Orbital | 3.80 | Hydrophobic(Pi-Sigma) |
| 7 | LEU240 | C–H | Pi-Orbital | 3.77 | Hydrophobic(Pi-Sigma) |
| 8 | TYR129 | Pi-Orbital | Pi-Orbital | 4.46 | Hydrophobic(Pi-Pi Stacked) |
| 9 | LEU708 | Alkyl | C37(Alkyl) | 3.91 | Hydrophobic(Alkyl) |
| 10 | ALA125 | Alkyl | Pi-Orbital | 5.04 | Hydrophobic(Pi-Alkyl) |
| 11 | VAL128 | Alkyl | Pi-Orbital | 5.50 | Hydrophobic(Pi-Alkyl) |
| 12 | TYR728 | Pi-Orbital | C37(Alkyl) | 4.42 | Hydrophobic(Pi-Alkyl) |