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

Table 3 Docking results and residues interactions of seven tanshinones with FXa

Compounds	Docking energy (kcal mol⁻¹)	Hydrogen bond	Van der Waals	Electrostatic interaction
Cryptotanshinone	− 7.52	HIS57, GLY219	GLN192, TYR99, SER195, SER214, ILE227, GLY216, ASP189, ASP194	ALA190, CYS191, CYS220, TRP215, VAL213
Tanshinone I	− 8.26	SER195	GLN192, TYR99, HIS57, SER214, ILE227, GLY226, ASP189, GLY216, GLY219	TRP215, CYS191, CYS220, ALA190, TYR228, VAL213
Dihydrotanshinone I	− 8.12	–	ASP189, GLY226, GLY216, GLY219, CYS191, GLN192, GLY193, SER195, SER214, HIS57, TRP215, ILE227	CYS220, VAL213, TYR228, ALA190
Tanshinone IIA	− 7.73	–	PHE174, THR98, MET180, LYS96	GLU97, ILE175, TRP215, TYR99
Tanshinone IIB	− 7.77	GLN192, GLY216, SER195, ASP194, GLY193, GLY219	HIS57, SER214, GLU217, CYS220, TRP215	TYR99, VAL213, PHE174, CYS191
Methyltanshinonate	− 8.37	SER214, SER195, GLY193, GLN192, ALA190	TYR99, ILE227, CYS220, GLY226, ASP189, ALA221, GLY216, GLY219	HIS57, TRP215, VAL213, TYR228, CYS191
Trijuganone B	− 8.63	–	SER195, GLN192, GLY226, CYS220, ALA221, GLY219, GLY216, ASP189, SER214, TYR99, HIS57, ILE227	CYS191, ALA190, TYR228, TRP215, VAL213
Rivaroxaban	− 10.19	GLY216, THR98, ILE175	CYS191, GLU97, GLN192, MET180, PHE174, SER195, SER214, THR177, ALA190, GLY219	CYS220, TRP215, TYR99, VAL213

ISSN: 1749-8546