Molecular Docking, Dynamics Simulations, ADMET, and DFT Calculations: Combined In Silico Approach to Screen Natural Inhibitors of 3CL and PL Proteases of SARS-CoV-2
Table 7
Predicted toxicity of the selected ligands.
Property
Glycyrrhizin
Rutin
Naringin
Violaxanthin
AMES toxicity (yes/no)
No
No
No
No
Max. tolerated dose in human (log mg/kg/day)
0.389
0.452
0.43
-0.384
hERG I inhibitor (yes/no)
No
No
No
No
hERG II inhibitor (yes/no)
No
Yes
Yes
No
Oral rat acute toxicity (LD50) (mol/kg)
2.48
2.491
2.495
2.132
Oral rat chronic toxicity (LOAEL) (log mg/kg_bw/day)
