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

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

Compounds	Docking energy (kcal mol⁻¹)	Hydrogen bond	Van der Waals	Electrostatic interaction
Cryptotanshinone	− 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
Methyltanshinonate	− 8.63	GLY219	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
Argatroban	− 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

ISSN: 1749-8546