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

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

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