Table 5.
Virtual toxicity studies of the best ten scoring ligands for both SARS-CoV-2 Mpro and spike glycoprotein.
| ligand | Ames mutagenicity | TOPKAT Mouse female NTP probability | TOPKAT Mouse male NTP probability | TOPKAT Rat female NTP probability | TOPKAT Rat male NTP probability | Aerobic bio-degradability | Ocular irritancy | Skin irritancy | TOPKAT Daphnia EC50 (mg/L) |
|---|---|---|---|---|---|---|---|---|---|
| Tangshenoside III | Non- Mutagen | 0,597,672 | 0,708,292 | 0,310,728 | 0,578,401 | Degradable | Mild | None | 0.05599 |
| Rutin | Non- Mutagen | 0,208,873 | 0,609,889 | 0,0,827,222 | 0,651,442 | Degradable | Mild | Weak | 1.41631 |
| Hesperidin | Non- Mutagen | 0,368,231 | 0,278,522 | 0,246,047 | 0,576,179 | Degradable | Mild | None | 1.71086 |
| Arctiin | Non- Mutagen | 0,621,887 | 0,614,135 | 0,2685 | 0,667,288 | Degradable | Mild | None | 0.27347 |
| Quercitrin | Non- Mutagen | 0,129,232 | 0,604,399 | 0,0,644,857 | 0,643,589 | Degradable | Mild | None | 2.53329 |
| Luteolin-7-glucoside | Non- Mutagen | 0,203,474 | 0,613,408 | 0,111,993 | 0,586,446 | Degradable | Moderate-severe | Weak | 3.08289 |
| Quercetin-3-glucoside | Non- Mutagen | 0,382,166 | 0,548,789 | 0,16,454 | 0,668,277 | Degradable | Moderate-severe | None | 6.39441 |
| Daucosterol | Non- Mutagen | 0,987,038 (Carcinogen) | 0,99,373 | 0,183,303 | 0,293,199 | Degradable | Moderate-severe | None | 0.152622 |
| hispidulin-7-glucoside | Non- Mutagen | 0,371,303 | 0,578,767 | 0,272,004 | 0,692,262 | Degradable | Moderate-severe | None | 4.27525 |
| β-sitosterol | Non- Mutagen | 0,979,079 | 0,995,694 | 0,280,137 | 0,355,373 | Degradable | None | Weak | 0.217316 |
| Edultin | Non- Mutagen | 0,584,079 | 0,706,606 | 0,364,043 | 686,881 | Degradable | Mild | None | 0.811667 |
| Epicatechin gallate | Non- Mutagen | 0,384,233 | 0,612,907 | 0,281,324 | 0,580,833 | Degradable | None | Strong | 1.61585 |