Table 5.
Interacting amino acid residues of spike glycoprotein of coronaviruses with the top-binding alkaloids from African plants.
|
Compound |
Coronavirus | Residues involved in hydrophobic interactions (bond distance, Å) | Residues involved in hydrogen bonding (bond distance, Å) |
|---|---|---|---|
| Nafamostat | SARS-Cov-2 | THR286 (3.02) GLN218 (3.15) PHE220 (5.87) | LYS300 (3.36) SER297 (2.33) |
| Cryptospirolepine | VAL860 (5.12) LEU828 (4.12) THR732 (4.14) HIS1058 (5.01) PRO863 (4.11) PRO862 (3.80) ASP867 (2.90) | ND | |
| Isocryptolepine | LYS417 (4.33) ARG403 (2.33) ILE418 (4.79) TYR453 (6.13) | (2.33) | |
| Nafamostat | SARS-CoV | PRO575 (4.00, 5.39) SER574 (5.00) PHE558 (2.00) ASP560 (2.02) ASP554 (3.72) |
ASP554 (2.51) |
| Cryptospirolepine | TYR300 (2.02) LEU948 (4.88, 5.78) PHE837 (5.79, 4.52, 3.75) LYS836 (5.38) ARG982 (4.64) | ND | |
| 10-Hydroxyusambarensine | THR535 (5.15, 5.38) PRO575 SER574 (3.95, 3.69, 4.76) PHE578 (4.31) CYS576 VAL308 (5.33) | THR535 (2.24) CYS576 (3.72) | |
| Nafamostat | MERS-CoV | SER51 (3.48) HIS348 (5.43) HIS670 (4.12) ILE337 (5.37) PHE354 (3.89) LEU344 (5.12) ARG335 (5.07) | SER51 (1.95) ASN342 (2.67) HIS670 (2.80) HIS348 (3.55) |
| 10-Hydroxyusambarensine | ASN342 (2.72) HIS348 (5.11, 4.88) HIS670 (5.19, 5.38) ILE337(5.03, 5,08, 5.15) LEU344 (5.36, 5,35) LYS668 (4.25) LYS668 (4.42, 5.23) PHE341(4.97) | SER51 (3.36, 4.13) PHE354 (2.72) | |
| Cryptospirolepine | ILE337 (5.50) PHE354 (5.03) ASP49 (3.79) | GLN78 (4.05) SER51 (3.14) |
ND = Not detected.