Table 6.
Predicted toxicity assessment of selected compounds against the NS5 RdRp
| Toxicity profile | NITD-1 | NITD-2 | NITD-29 | SN00115885 | 71815570 | 89856954 | SN00018896 | SN00303525 | SN00379696 | SN00282274 | SN00372243 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Mutagenica | None | None | None | None | None | None | None | None | None | None | None |
| Tumorigenica | High | None | None | None | None | None | None | None | None | None | None |
| Rea | None | None | None | None | None | None | None | None | None | None | None |
| Irritanta | High | None | None | None | None | None | None | None | None | None | None |
| HEaggRGI Ib | Weak | Weak | Weak | Weak | Weak | Weak | Weak | Weak | Weak | Weak | Weak |
| HEaggRGI IIb | − | − | − | − | + | + | + | − | − | − | − |
| AMES toxicityb | − | − | − | − | + | + | − | − | − | − | − |
| Carcinogensb | + | − | − | − | − | − | − | − | − | − | − |
| FT (pLC50, mg/L)b | High, 1.6887 | High, 1.5982 | High, 1.6493 | Low, 1.3346 | High, 0.9852 | High, 0.9753 | High, 1.5741 | High, 0.8064 | High, 1.0384 | High, 1.0351 | High, 1.0048 |
| TPT (pIGC50, µg/L)b | High, 0.3722 | Low, 0.3255 | Low, 0.3255 | High, 0.4624 | High, 0.573 | High, 0.5913 | High, 0.5162 | High, 0.5102 | High, 0.545 | High, 0.564 | High, 0.5765 |
| Honey bee toxicityb | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT | High HBT | Low HBT | Low HBT | Low HBT |
| Biodegradationb | − | − | − | − | − | − | − | − | − | − | − |
| Acute oral toxicityb | III | III | III | III | III | III | III | III | III | III | III |
| Carcinogenicity (three class)b | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required |
| RAT (LD50, mol/kg)b | 2.2495 | 2.1577 | 2.2287 | 2.5523 | 2.4901 | 2.4789 | 2.4839 | 2.8557 | 2.7548 | 2.631 | 2.6183 |
|
| |||||||||||
| Toxicity profile | SN00396968 | SN00057061 | SN00057220 | SN00057669 | SN00058587 | SN00081933 | SN00276030 | SN00151425 | SN00004146 | SN00009726 | SN00306679 |
|
| |||||||||||
| Mutagenica | None | None | None | None | None | None | None | None | None | None | None |
| Tumorigenica | None | None | None | None | None | None | None | None | None | None | None |
| Rea | None | None | None | None | None | None | None | None | None | None | None |
| Irritanta | None | None | None | None | None | None | None | None | None | None | None |
| HEaggRGI Ib | Weak | Weak | Weak | Weak | Strong | Weak | Weak | Weak | Weak | Weak | Weak |
| HEaggRGI IIb | − | − | − | − | − | − | − | − | + | − | − |
| AMES toxicityb | − | − | − | − | − | − | + | − | − | − | + |
| Carcinogensb | − | − | − | − | − | − | − | − | − | − | − |
| FT (pLC50, mg/L)b | High, 1.0351 | High, 0.5057 | High, 0.4518 | High, 0.4706 | High, 0.4841 | High, 0.4376 | High, −0.5511 | High, 1.0836 | High, 1.4651 | High, 1.4614 | Low, 1.3386 |
| TPT (pIGC50, µg/L)b | High, 0.564 | High, 0.5344 | High, 0.6176 | High, 0.5524 | High, 0.6036 | High, 0.6474 | High, 1.1988 | High, 0.4314 | High, 0.5149 | High, 0.4394 | High, 0.5624 |
| Honey bee toxicityb | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT | High HBT | Low HBT | Low HBT | Low HBT | Low HBT |
| Biodegradationb | − | − | − | − | − | − | − | − | − | − | − |
| Acute oral toxicityb | III | III | III | III | III | III | III | III | III | III | III |
| Carcinogenicity (three class)b | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required |
| RAT (LD50, mol/kg)b | 2.631 | 2.6238 | 2.6179 | 2.622 | 2.6159 | 3.0664 | 2.886 | 2.6718 | 2.2887 | 2.5842 | 2.7611 |
|
| |||||||||||
| Toxicity profile | 50848824 | 55760732 | SN00282224 | SN00397486 | 50848671 | 57590479 | SN00018927 | SN00023794 | SN00111882 | 39906246 | SN00012056 |
|
| |||||||||||
| Mutagenica | None | None | None | None | None | None | None | None | None | None | None |
| Tumorigenica | None | None | None | None | None | None | None | None | None | None | None |
| Rea | None | None | None | None | Low | None | None | None | None | None | None |
| Irritanta | None | None | None | None | None | None | None | None | None | None | None |
| HEaggRGI Ib | Weak | Weak | Weak | Weak | Weak | Weak | Weak | Weak | Weak | Weak | Weak |
| HEaggRGI IIb | − | + | − | − | − | + | + | + | − | + | − |
| AMES toxicityb | − | − | − | − | − | − | − | − | − | − | − |
| Carcinogensb | − | − | − | − | − | − | − | − | − | − | − |
| FT (pLC50, mg/L)b | High, 1.7586 | High, 1.614 | High, 0.929 | High, 0.929 | High, 1.6041 | High, 0.9916 | High, 1.5079 | High, 1.4629 | High, 1.0684 | High, 1.5133 | High, 1.3947 |
| TPT (pIGC50, µg/L)b | High, 0.4819 | High, 0.4803 | High, 0.511 | High, 0.511 | High, 0.4817 | High, 0.6474 | High, 0.4237 | High, 0.403 | High, 0.5731 | High, 0.5618 | High, 0.4454 |
| Honey bee toxicityb | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT |
| Biodegradationb | − | − | − | − | − | − | − | − | − | − | − |
| Acute oral toxicityb | III | III | III | III | III | III | III | III | III | III | III |
| Carcinogenicity (three class)b | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required |
| RAT (LD50, mol/kg)b | 2.4555 | 2.4339 | 2.6944 | 2.6944 | 2.4526 | 2.4894 | 2.5869 | 2.6161 | 2.5259 | 2.4869 | 2.6562 |
|
| |||||||||||
| Toxicity profile | SN00317979 | SN00016042 | SN00074088 | SN00074091 | SN00016053 | SN00014343 | SN00026414 | SN00366028 | SN00010280 | ||
|
| |||||||||||
| Mutagenica | None | None | None | None | None | None | None | None | None | ||
| Tumorigenica | None | None | None | None | None | None | None | None | None | ||
| Rea | None | None | None | None | None | None | None | None | None | ||
| Irritanta | None | None | None | None | None | None | None | None | None | ||
| HEaggRGI Ib | Weak | Weak | Weak | Weak | Weak | Strong | Weak | Weak | Weak | ||
| HEaggRGI IIb | − | + | − | − | + | + | − | − | + | ||
| AMES toxicityb | + | − | − | − | − | + | − | + | − | ||
| Carcinogensb | − | − | − | − | − | − | − | − | − | ||
| FT (pLC50, mg/L)b | High, 1.0835 | High, 1.2478 | High, 0.6637 | High, 0.6637 | High, 1.5817 | High, 1.4206 | High, 0.88 | High, 0.8777 | High, 1.3743 | ||
| TPT (pIGC50, µg/L)b | High, 0.4373 | High, 0.5876 | High, 0.5422 | High, 0.5422 | High, 0.4925 | High, 0.3772 | High, 0.575 | High, 0.5326 | High, 0.4375 | ||
| Honey bee toxicityb | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT | Low HBT | ||
| Biodegradationb | − | − | − | − | − | − | − | − | − | ||
| Acute oral toxicityb | III | III | III | III | III | III | III | II | III | ||
| Carcinogenicity (three class)b | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | Non-required | ||
| RAT (LD50, mol/kg)b | 2.4919 | 2.5861 | 2.6706 | 2.6706 | 2.5654 | 2.6011 | 2.6371 | 2.9304 | 2.6376 | ||
Notes: LD50 is the amount of a compound, given all at once, which causes the death of 50% (one-half) of a group of test rats. Toxicity profile of all compounds tested in this study is available http://docking.umh.es/.
a
These parameters were calculated using the DataWarrior v4.2.2 software (http://www.openmolecules.org/datawarrior/download.html).33
b
These parameters were calculated using the http://lmmd.ecust.edu.cn:8000/predict/site.34 Compound names are from PubChem22 and SuperNatural II23 databases, respectively.
Abbreviations: FT, fish toxicity; HEaggRGI I, human ether-a-go-go-related gene inhibition I; HEaggRGI II, human ether-a-go-go-related gene inhibition II; NS5, nonstructural protein 5; RAT, rat acute toxicity; RdRp, RNA-dependent RNA polymerase; Re, reproductive effectiveness; TPT, Tetrahymena pyriformis toxicity; HBT, Honey Bee Toxicity.