Table 6. Interactions of rupatadine with the active site of RdRp.
|
Functional group |
Residue |
Bond |
Distance (Å) |
|
|
5-MethylPyridine |
Lys621 |
Carbon hydrogen bond |
2.89 |
|
|
5-MethylPyridine |
Lys621 |
Hydrophobic/alkyl-alkyl |
4.17 |
|
|
(5-MethylPyridin-3-yl)methyl |
Tyr619 |
Carbon hydrogen bond |
3.51 |
|
|
8-methyl-BenzocycloheptaPyridine |
Asp761 |
Electrostatic/Pi-anion |
3.30 |
|
|
8-methyl-BenzocycloheptaPyridine |
Asp761 |
Electrostatic/Pi-anion |
3.95 |
|
|
8-methyl-BenzocycloheptaPyridine |
Trp800 |
Hydrophobic/pi-alkyl |
4.33 |
|
Light green: Carbon hydrogen bond, Green: H-bond, Orange: Electrostatic interactions, Pink: Hydrophobic interactions, RdRp: RNA-dependent RNA polymerase