Characterization of thrombin/factor Xa inhibitors in Rhizoma Chuanxiong through UPLC-MS-based multivariate statistical analysis

Table 2 Docking results and residues interactions of four inhibitors screened from Chuanxiong EA fractions and argatroban with THR

Compounds	Docking energy (kcal·mol⁻¹)	Hydrogen bond	Van der Waals	Electrostatic interaction and other
Senkyunolide A	− 6.48	–	GLY226, ASP189, TYR225, GLU217, GLY216, GLY219, CYS220, CYS191, SER195, SER214, TRP215, PHE227	VAL213, ALA190, TYR228
Z-ligustilide	− 7.13	GLY226, PHE227	TYR225, GLY216, GLU217, ASP221, GLY219, CYS191, GLU192, ASP194, VAL213, TYR228, SER214, TRP215, CYS220	ASP189, LYS224, ARG221A, ALA190
Ferulic acid	− 5.3	SER195, GLY193, ASP189, PHE227, GLY226	TYR225, GLY216, GLY219, CYS191, ASP194, HIS57, GLU192, VAL213, SER214, TRP215	TYR228, ALA190, CYS220
Senkyunolide I	− 6.99	SER195, GLY226	PHE227, TYR225, GLY216, ASP189, GLU217, ASP221, GLY219, ARG221A, CYS191, GLU192, GLY193, ASP194, HIS57, VAL213, TRP215	ALA190, CYS220, SER214, LYS224
Argatroban	− 8.90	GLY219, GLY216, HIS57, SER195, GLY193, ALA190	ASP221, CYS220, CYS191, ASP194, GLU217, TRP215, GLY226, SER214, GLU192, LEU99, CYS42, LEU41, TYR225	TRP60D, ASP189, TYR60A, LYS60F

ISSN: 1749-8546