Table 3:
Interacting amino acid residues of 3CLpro of coronaviruses with the top binding alkaloids and terpenoids from African plants.
|
Bioactive compound |
Coronavirus | Interacted residues | Protein atom involved in H-bonding (BOND DISTANCE) |
|---|---|---|---|
| Ritonavir | SARS-Cov-2 | GLU166 GLY143 MET49 MET165 PRO168 | GLY143 (2.97) GLU166 (2.97) |
| Lopinavir | GLN110 ASP153 SER158 ILE106 VAL104 PHE294 VAL297 PRO293 VAL202 ILE249 | GLN110 (2.11) ASP153 (2.80) SER158(3.09) | |
| 10 -Hydroxyusambarensine | GLN189 TYR54 MET49 MET165 HIS163 CYS145 GLU166 PRO168 | GLN189 (2.97) | |
| Cryptoquindoline | CYS148 MET49 MET165 | ||
| 6-Oxoisoiguesterin | GLN189 MET49 MET165 HIS41 CYS145 | GLN189 (2.75) | |
| 22-Hydroxyhopan-3-one | LYS137 LEU275 LEU287 LEU286 TYR239 | LYS137 (3.16) | |
| 10-Hydroxyusambarensine | SARS-CoV | PHE294 LEU202 PRO293 VAL104 ASP153 | |
| Cryptospirolepine | MET49 GLU47 CYS145 | ||
| 6-Oxoisoiguesterin | THR292 THR111 PRO252 PRO293 ILE294 PHE294 VAL297 | THR292 (3.30) THR111 (2.01) | |
| 20-Epi-isoiguesterinol | THR24 THR25 ALA46 CYS145 HIS41 MET165 | THR24 (2.97) THR25(2.92) | |
| Cryptospirolepine | MERS-CoV | ASP294 SER114 ALA113 THR154 ASP295 MET298 | ASP294 |
| Cryptoquindoline | ASP294 ASP295 MET298SER114 ALA113 THR154 | ||
| Isoiguesterin | ASP294 THR292 ALA113 PRO293 LYS110HIS135 VAL246 PRO111 CYS203 ILE205 | ASP294 (2.35)THR292 (3.08) | |
| 20-Epibryonolic acid | ASP294 CYS203 SER250 PRO293 ILE205VAL246 | ASP294 (2.94) CYS203 (2.56) SER250 (2.99) |