Research Article

Computational Design of Apolipoprotein E4 Inhibitors for Alzheimer’s Disease Therapy from Traditional Chinese Medicine

Table 1

ADMET prediction of top ten TCM compounds from docking results.

NameLibDock score aAbsorption bBBB Level cCYP2D6 dHepatotoxicity

Solapalmitine118.4040000
Isodesacetyluvaricin116.5550200
Budmunchiamine L5116.1670200
Hemiariensin115.3340200
Niranthin112.8020100
Platyphyllonol112.2120200
Triptofordin B1111.9540200
Aglaiduline111.3060200
Aurantiamide110.8230200
Lobelanidine108.6960200

aAbsorption: good absorption = 0; moderate absorption = 1; low absorption = 2; bBBB level (blood brain barrier): very high penetration = 0; high penetration = 1; medium penetration = 2; low penetration = 3; undefined penetration = 4.
cCYP2D6: noninhibitor = 0, inhibitor = 1.
dHepatotoxicity: noninhibitor = 0, inhibitor = 1.