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

Table 3 Docking results and residues interactions of three isochlorogenic acids and rivaroxaban with FXa

Compounds	Docking energy (kcal·mol⁻¹)	Hydrogen bond	Van der Waals	Electrostatic interaction and other
Isochlorogenic acid A	− 9.39	GLN192, GLY193, THR98, GLU97, TYR99, SER214, ASP189	GLN61, MET180, ILE175, PHE174, HIS57, SER195, GLY216, VAL213, ILE227, TYR228, GLY226, TYR225, GLY219, CYS191, ASP194	TRP215, ALA190, CYS220
Isochlorogenic acid B	− 8.67	GLN192, GLN61, TRP215, SER214, GLY216, GLU147, GLY226	HIS57, SER195, GLY193, ASP189, ILE227, ARG143, LYS148, GLY219, TYR99	TYR228, VAL213, ALA190, CYS191, CYS220
Isochlorogenic acid C	− 9.71	GLY216, SER195, HIS57, ASP189, GLY219, THR98, TYR99	GLN192, VAL213, ILE227, TYR228, GLY226, TYR225, CYS220, GLU217, ALA221, GLU97, PHE174, ILE175, MET180	TRP215, ALA190, SER214, CYS191
Rivaroxaban	− 10.19	GLY216, THR98, ILE175	GLU97, PHE174, GLN192, GLY219, CYS191, ALA190, SER195, SER214, MET180, THR177	CYS220, TRP215, TYR99, VAL213

ISSN: 1749-8546