Structure-Based Virtual Screening, Docking, ADMET, Molecular Dynamics, and MM-PBSA Calculations for the Discovery of Potential Natural SARS-CoV-2 Helicase Inhibitors from the Traditional Chinese Medicine

Table 5

In silico toxicity profile of 15 compounds with good ADMET profile.

Comp.	FDA rat carcinogenicity (mouse-female)	TD50 (mg·kg^−1·day^−1)	MTD (g·kg^−1)	Rat oral LD50 (g·kg^−1)	LOAEL (g·kg^−1)	Ocular irritancy	Skin irritancy
Simeprevir	Not a carcinogen	2.0138	0.002967	0.208835	0.0021057	Mild	None
57	Not a carcinogen	306.685	0.126925	0.678557	0.1091	Severe	None
59	Not a carcinogen	209.013	0.130669	1.17822	0.153373	Severe	None
80	Multicarcinogen	30.9654	0.320563	0.112645	0.0104398	Moderate	None
84	Not a carcinogen	86.2745	0.432043	0.651537	0.0466934	Severe	None
195	Not a carcinogen	734.376	0.0920234	0.80394	0.58711	Mild	None
246	Not a carcinogen	896.437	0.185908	0.975783	0.0690491	Mild	Mild
364	Not a carcinogen	1,152.33	0.178125	1.10017	0.269177	Mild	None
388	Multicarcinogen	77.4401	0.158212	0.128576	0.0111578	Severe	Mild
405	Not a carcinogen	1,019.87	0.355843	0.565566	0.0958513	Moderate	None
533	Not a carcinogen	587.516	0.109002	0.765306	0.026065	Mild	Mild
539	Multicarcinogen	71.1582	0.12354	0.366215	0.0229232	Severe	None
637	Not a carcinogen	30.3365	0.136595	0.428434	0.0201137	Severe	Mild
818	Not a carcinogen	145.39	0.355736	0.71245	0.0937066	Severe	None
5159	Not a carcinogen	227.599	0.559977	0.526787	0.0808567	Severe	None
5168	Not a carcinogen	128.911	0.242854	2.09646	0.0494677	Moderate	Mild