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

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

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