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Table 2 Docking results and residues interactions of seven tanshinones with THR

From: LC–MS-based multivariate statistical analysis for the screening of potential thrombin/factor Xa inhibitors from Radix Salvia Miltiorrhiza


Docking energy (kcal mol−1)

Hydrogen bond

Van der Waals

Electrostatic interaction


− 7.76

LYS60F, GLU192, GLY193, SER195

LEU41, GLY216, TRP215, CYS191, ASP194

TYR60A, HIS57, CYS42, TRP60D, LEU99

Tanshinone I

− 8.21

SER195, GLU192

HIS57, TRP215, SER214, PHE227, GLY226, ASP189, GLY216, CYS191, GLY219

SER195, CYS220, ALA190, TYR228, VAL213

Dihydrotanshinone I

− 7.80

ASP189, SER214

GLY226, GLY216, GLY219, CYS191, GLU192, GLY193, SER195, HIS57, TRP215, PHE227

CYS220, VAL213, TYR228, ALA190

Tanshinone IIA

− 8.07

PHE227, GLY226, ASP189, GLY216, GLY219, GLU92, HIS57, SER195, SER214

CYS220, TRP215, ALA190, TYR228, VAL213, CYS191

Tanshinone IIB

− 8.06

SER195, ASP189, GLY219

HIS57, GLY193, GLU192, GLY216, GLU217, CYS220, TRP215, PHE227, GLY226

TYR228, VAL213, ALA190, SER214, CYS191


− 8.63


SER195, HIS57, PHE227, SER214, GLY226, ASP189, GLY216, GLY217, GLU192

ALA190, VAL213, TYR228, TRP215, CYS220, CYS191

Trijuganone B

− 8.42

GLY226, PHE227

SER195, GLU192, GLY193, CYS220, GLU217, GLY219, GLY216, ASP189, SER214, VAL213, TRP215

CYS191, ALA190, TYR228


− 8.90

GLY219, GLY216, HIS57, SER195, GLY193, ALA190

ASP221, CYS220, CYS191, ASP194, GLU217, TRP215, GLY226, SER214, GLU192, LEU99, CYS42, LEU41, TYR225

LYS60F, TRP60D, ASP189, TYR60A