Pharmacological Chaperone Design for Reducing Risk Factor of Parkinson’s Disease from Traditional Chinese Medicine

Table 1

Results of TCM database screening from LigandFit Docking protocol; all candidates are evaluated by ADMET prediction.

Name	Dock score	ADMET prediction
		Absorption^a	CYP2D6^b	Hepatotoxicity^c	Solubility^d	BBB level^e
N-Methylmescaline	63.879	0	0	0	4	2
Shihunine	48.998	0	0	0	4	2
Selagine	60.932	0	0	0	4	3
Rosmaricine	52.749	0	0	0	3	3
Aucubigenin	48.536	1	0	0	5	3
Genipic acid	48.287	1	0	0	5	3
Ascorbic acid	53.255	1	0	0	5	4
Tetrahydroxyazepanes*	48.207	3	0	0	5	4

∗Control
^aAbsorption: good absorption: 0; moderate absorption: 1; low absorption: 2; very low absorption: 3; ^bCYP2D6: noninhibitor < 0.5; inhibitor > 0.5; ^cHepatotoxicity: nontoxic < 0.5; toxic > 0.5; ^dsolubility: good druglikeness: 3; optimal druglikeness: 4; too solubility: 5; ^eblood brain barrier (BBB) level: medium penetration: 2; low penetration: 3; undefined penetration: 4.