A Novel Method for Identifying Parkin Binding Agents in Complex Preparations of Herbal Medicines

Table 1

Molecular docking of the seven hit compounds to the parkin protein molecule (PDB ID: 4K95).

No.	Name of compound	Binding energy kcal/mol	Interacting residues
K1	7,4-Dihydroxy-5-methoxy-8-(γ,γ-dimethylallyl)-flavanone	-6.5	Phe7, Asn8, Gln34, Val70, Gln71, Arg72, His265, Val269, Gln311
K2	Kushenol I	-6.24	Ser10, Tyr11, Arg314, Gln317, Lys369
K3	Kurarinone	-6.11	Val70, Gln71, Arg72, His265, Glu309, Gu310, Gln311
K4	Sophoraflavanone G	-6.15	Asn8, Gu310, Gln311, Arg314, Gln317, Glu321
H1	Torachrysone-8-O-glucoside	-5.24	Val70, Gln71, Arg72, His265, Glu309, Gu310
H2	Apigenin	-7.38	Ala46, Cys263, Leu266, Leu266, Try267, Arg392
H4	Emodin	-7.63	Ile44, Ala46, His68, Leu266, Try267, Thr270, Arg271, Arg392

The italic amino acids indicate hydrogen bonds.