Molecular Docking and Dynamic Simulation Revealed the Potential Inhibitory Activity of Opioid Compounds Targeting the Main Protease of SARS-CoV-2

Table 4

ADME data of the opioid candidates.

Comp.	Pharmacokinetics
	GI^a	BBB^b	P-gp^c	CYP1A2 inhibitor	CYP2C19 inhibitor	CYP2C9 inhibitor	CYP2D6 inhibitor	CYP3A4 inhibitor	Log (skin permeation)
1	H	Yes	No	No	No	No	Yes	Yes	-7.43
2	H	Yes	Yes	No	No	No	Yes	No	-7.50
3	H	Yes	Yes	No	No	No	Yes	No	-5.56
4	H	No	Yes	No	No	No	Yes	No	-7.94
5	H	Yes	Yes	No	No	No	Yes	No	-6.75
6	H	No	Yes	No	No	No	Yes	No	-8.08
7	H	Yes	Yes	No	No	No	Yes	No	-7.32
8	H	Yes	No	No	No	No	Yes	No	-7.14
9	H	No	No	No	No	No	Yes	No	-8.18
10	H	No	Yes	No	No	No	Yes	No	-8.29
11	H	Yes	Yes	Yes	No	No	Yes	No	-6.30
12	H	Yes	No	No	No	No	Yes	No	-5.88
13	H	Yes	No	No	No	No	Yes	No	-6.10
14	H	Yes	Yes	No	No	No	Yes	No	-5.66
15	H	Yes	Yes	No	No	No	Yes	No	-5.51

GI^a: absorption from the gastrointestinal tract; BBB^b: penetration of the blood-brain barrier; P-gp^c: P-glycoprotein substrate.