Table 5. Interactions of mizolastine with the active site of RdRp.
|
Functional group |
Residue |
Bond |
Distance (Å) |
|
1,3-Diazinan-2-yl |
Trp617 |
H-bond (D-S) |
3.79 |
|
1,3-Diazinan-2-yl |
Ala762 |
H-bond (D-S) |
6.58 |
|
Carbonyl |
Ser814 |
H-bond (D-S) |
2.14 |
|
Carbonyl |
Gln815 |
H-bond (D-S) |
5.74 |
|
N-methyl |
Trp617 |
Carbon hydrogen bond |
3.60 |
|
N-methyl |
Asp760 |
Carbon hydrogen bond |
3.26 |
|
Fluorophenyl |
Arg553 |
Electrostatic/pi-cation |
4.74 |
|
Fluorophenyl |
Lys621 |
Hydrophobic/pi-alkyl |
5.04 |
|
Fluorophenyl |
Asp623 |
Halogen bond |
3.15 |
|
Benzimidazole |
Pro620 |
Hydrophobic/pi-alkyl |
4.90 |
|
Benzimidazole |
Tyr619 |
Hydrophobic/Pi-Pi T-form |
4.82 |
|
Benzimidazole |
Tyr619 |
Hydrophobic/Pi-Pi T-form |
4.86 |
For amino acid, A: H-bond acceptor, D: H-bond donor, B: Backbone interaction, S: Sidechain interaction. Light green: Carbon hydrogen bond, Green: H-bond, Orange: Electrostatic interactions, Pink: Hydrophobic interactions, RdRp: RNA-dependent RNA polymerase