Table 1.
The results of the candidates docking to 3CLpro, ACE2, IL-6 and TNF
| Molecules | - CDOCKER ENERGY | ||||
|---|---|---|---|---|---|
| 3CLpro | ACE2 | IL6 | TNF | ||
| Herbal ingredients | Quercetin | 36.407 | 4.201 | 43.300 | 25.354 |
| Luteolin | 31.357 | 18.330 | 27.322 | 18.687 | |
| Acacetin | 27.231 | 0.993 | 18.338 | 14.805 | |
| Kaempferol | 41.206 | 21.401 | 59.233 | 23.093 | |
| Wogonin | 23.072 | 10.181 | 20.031 | 13.073 | |
| Apigenin | 39.477 | 26.308 | 52.288 | 19.789 | |
| Rosmarinic acid | 43.409 | 34.407 | 51.048 | 28.870 | |
| Rutin | 10.244 | / | −15.917 | −14.400 | |
| Licochalcone a | 26.498 | −20.441 | 30.645 | 11.037 | |
| Nobiletin | 11.367 | / | −2.453 | −6.200 | |
| Puerarin | 28.539 | −10.652 | 41.049 | 13.833 | |
| Petunidin | 16.760 | −38.396 | 8.552 | 2.879 | |
| Naringenin | 28.325 | 7.524 | 22.635 | 15.269 | |
| 5,7-Dihydroxy-3,4,5- TrimethoxyFlavon | 22.382 | −70.834 | 10.330 | 7.869 | |
| Tricin | 34.672 | −32.983 | 39.708 | 13.734 | |
| Chemicals | Fingolimod | 43.926 | 21.114 | 31.440 | 28.750 |
| Icatibant | / | / | 41.574 | 92.676 | |
| Rescinnamine | −2.989 | / | −10.755 | −3.126 | |
| Thalidomide | 14.491 | / | 7.950 | 3.837 | |
| Ciclopirox | 2.862 | −96.214 | −3.363 | −4.608 | |
| Nabumetone | 18.360 | 6.696 | 11.717 | 8.498 | |
| Lypressin | / | / | / | 86.941 | |
| Spirapril | 33.588 | / | 30.796 | 21.097 | |
| Pirfenido ne | 8.261 | 3.705 | 2.128 | −1.544 | |
| Chloroquine | 35.518 | −21.148 | 12.146 | 12.035 | |
| Miconazole | 31.916 | / | 18.950 | 19.038 | |
| Suramin | −35.387 | −54.038 | −36.270 | −22.930 | |
| Ledipasvir | / | −92.034 | −13.859 | −1.371 | |
| Control ligands | N3 | 80.039 | / | / | / |
| Tartaric acid | / | / | 21.984 | / | |