In Silico Design of BACE1 Inhibitor for Alzheimer’s Disease by Traditional Chinese Medicine

Table 1

Top ten candidates and control.

Name	-PLP1	-PLP2	-PMF	BBB Level	CYP2D6	Hepatotoxicity
Diterpenoid EF-D	79.04	75.67	195.32	4	0	0
Triptofordin B1	68.44	62.28	194.61	2	0	0
Shionoside C	71.67	69.36	193.84	4	0	0
Jangomolide	72.27	67.01	187.36	3	0	0
Vibsanin W	77.98	76.62	184.31	4	0	0
2α,6α-Dihydroxybetulinic acid	59.52	57.72	183.93	2	0	0
Benzoylramanone	63.59	61.05	183.67	2	0	0
Pseurata D	63.28	62.87	180.42	4	0	0
Vibsanin I	78.18	72.43	179.15	4	0	0
1M7∗	70.70	52.10	119.39	3	0	1

∗Control.
aBBB level (blood brain barrier): high penetration = 1; medium penetration = 2; low penetration = 3; undefined penetration = 4.
bCYP2D6: noninhibitor = 0; Inhibitor = 1.
cHepatotoxicity: Non-inhibitor = 0; inhibitor = 1.