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 4

ADMET profile of the 26 compounds with the best docking scores.

Comp.	BBB level^a	HIA^b	Aq^c	CYP2D6^d	PPB^e
48	1	0	4	T	F
57	2	0	4	F	F
58	1	0	4	T	F
59	3	0	4	F	F
80	3	0	3	F	F
84	2	0	3	F	T
85	1	0	3	F	F
195	2	0	3	F	T
245	1	0	3	F	T
246	2	0	3	F	T
364	2	0	4	F	T
374	2	0	3	F	F
388	3	0	3	F	F
405	3	0	4	F	F
533	3	0	3	F	T
539	3	0	3	F	T
610	1	0	3	F	T
637	3	0	3	F	T
816	2	0	3	T	F
817	1	0	3	T	F
818	2	0	4	F	F
5153	2	0	3	T	T
5155	2	0	3	T	T
5159	3	0	4	F	F
5168	2	0	4	F	T
5169	1	0	3	F	T
Simeprevir	4	3	2	F	T

^aBBB, ability to pass the blood-brain barrier, 1 is high, 2 is medium, 3 is low, and 4 is very low; ^bHIA, human intestinal absorption level, 0 is good, 1 is moderate, 2 is poor, and 3 is very poor; ^cAq, aqueous solubility level, 0 is extremely low, 1 is very low, 2 is low, 3 is good, and 4 is optimal; ^dCYP2D6, inhibition of CYP2D6 enzyme, T is an inhibitor and F is a noninhibitor; ^ePPB, F means less than 90% and T means more than 90%.