Screening and Characterizing Tyrosinase Inhibitors from Salvia miltiorrhiza and Carthamus tinctorius by Spectrum-Effect Relationship Analysis and Molecular Docking

Table 5

Binding residues of identified compounds in DH herbal pair with tyrosinase.

Compound	Residues	Residues with hydrogen bonding
Kojic acid	ASN81, GLU322, CYS83, THR324, THR84, and HIS85	ASN81, CYS83, and HIS85
Protocatechuic aldehyde	THR324, ASN81, CYS83, GLU322, and HIS85	ASN81, CYS83, and HIS85
Hydroxysafflor yellow A	THR324, ASN81, CYS83, GLU322, HIS85, PRO284, VAL283, SER282, GLY281, OTR410, and HIS244	ASN81, CYS83, HIS85, and HIS244
Tanshinone IIA	VAL248, HIS244, OTR410, VAL283, SER282, PRO277, PHE264, and ARG268	VAL283 and SER282
Lithospermic acid	PRO270, THR261, GLY281, ARG268, PHE264, ASN260, MET257, SER282, VAL283, OTR410, VAL248, and HIS244	GLY281, ARG268, PHE264, SER282, and VAL283
Salvianolic acid A	ASN81, CYS83, HIS85, VAL283, SER282, OTR410, HIS244, VAL248, PHE264, and ARG268	CYS83, HIS85, VAL283, SER282, and HIS244
Caffeic acid	PHE264, ARG268, OTR410, GLY281, VAL283, and SER282	PHE264, ARG268, VAL283, and SER282
Danshensu	PHE264, ARG268, OTR410, GLY281, VAL283, and SER282	ARG268, VAL283, and SER282
Phenylalanine	HIS244, HIS85, THR84, CYS83, GLU322, VAL283, and ASN81	HIS85, THR84, and GLU322
Rosmarinic acid	ARG268, PHE264, VAL248, HIS244, GLU322, OTR410, HIS85, SER282, and VAL283	ARG268, GLU322, SER282, and VAL283
Salvianolic acid E	ARG268, PHE264, VAL248, HIS244, HIS85, SER282, VAL283, OTR410, and PRO284	ARG268, SER282, VAL283, and HIS244
Anhydrosafflor yellow B	GLU322, HIS244, HIS85, VAL248, VAL283, PRO284, ASN81, OTR410, ASN260, SER282, GLY281, PHE264, THR261, ARG268, and PRO277	GLY281 and ARG268
6-Hydroxykaempferol-3,6,7-O-β-D-glucoside	THR324, GLU322, ASN81, HIS85, HIS244, OTR410, VAL283, PRO284, GLY281, and SER282	GLU322, ASN81, HIS85, and HIS244
6-Hydroxykaempferol 3-O-rutinoside-6-O-glucoside	THR324, ASN81, HIS85, OTR410, VAL283, PRO284, GLY281, and SER282	ASN81, HIS85, and GLY281