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

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
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