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Table 2 Docking results and residues interactions of seven tanshinones with THR

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 − 7.76 LYS60F, GLU192, GLY193, SER195 LEU41, GLY216, TRP215, CYS191, ASP194 TYR60A, HIS57, CYS42, TRP60D, LEU99
Tanshinone I − 8.21 SER195, GLU192 HIS57, TRP215, SER214, PHE227, GLY226, ASP189, GLY216, CYS191, GLY219 SER195, CYS220, ALA190, TYR228, VAL213
Dihydrotanshinone I − 7.80 ASP189, SER214 GLY226, GLY216, GLY219, CYS191, GLU192, GLY193, SER195, HIS57, TRP215, PHE227 CYS220, VAL213, TYR228, ALA190
Tanshinone IIA − 8.07 PHE227, GLY226, ASP189, GLY216, GLY219, GLU92, HIS57, SER195, SER214 CYS220, TRP215, ALA190, TYR228, VAL213, CYS191
Tanshinone IIB − 8.06 SER195, ASP189, GLY219 HIS57, GLY193, GLU192, GLY216, GLU217, CYS220, TRP215, PHE227, GLY226 TYR228, VAL213, ALA190, SER214, CYS191
Methyltanshinonate − 8.63 GLY219 SER195, HIS57, PHE227, SER214, GLY226, ASP189, GLY216, GLY217, GLU192 ALA190, VAL213, TYR228, TRP215, CYS220, CYS191
Trijuganone B − 8.42 GLY226, PHE227 SER195, GLU192, GLY193, CYS220, GLU217, GLY219, GLY216, ASP189, SER214, VAL213, TRP215 CYS191, ALA190, TYR228
Argatroban − 8.90 GLY219, GLY216, HIS57, SER195, GLY193, ALA190 ASP221, CYS220, CYS191, ASP194, GLU217, TRP215, GLY226, SER214, GLU192, LEU99, CYS42, LEU41, TYR225 LYS60F, TRP60D, ASP189, TYR60A