Skip to main content

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

CompoundsDocking energy (kcal mol−1)Hydrogen bondVan der WaalsElectrostatic interaction
Cryptotanshinone− 7.52HIS57, GLY219GLN192, TYR99, SER195, SER214, ILE227, GLY216, ASP189, ASP194ALA190, CYS191, CYS220, TRP215, VAL213
Tanshinone I− 8.26SER195GLN192, TYR99, HIS57, SER214, ILE227, GLY226, ASP189, GLY216, GLY219TRP215, CYS191, CYS220, ALA190, TYR228, VAL213
Dihydrotanshinone I− 8.12ASP189, GLY226, GLY216, GLY219, CYS191, GLN192, GLY193, SER195, SER214, HIS57, TRP215, ILE227CYS220, VAL213, TYR228, ALA190
Tanshinone IIA− 7.73PHE174, THR98, MET180, LYS96GLU97, ILE175, TRP215, TYR99
Tanshinone IIB− 7.77GLN192, GLY216, SER195, ASP194, GLY193, GLY219HIS57, SER214, GLU217, CYS220, TRP215TYR99, VAL213, PHE174, CYS191
Methyltanshinonate− 8.37SER214, SER195, GLY193, GLN192, ALA190TYR99, ILE227, CYS220, GLY226, ASP189, ALA221, GLY216, GLY219HIS57, TRP215, VAL213, TYR228, CYS191
Trijuganone B− 8.63SER195, GLN192, GLY226, CYS220, ALA221, GLY219, GLY216, ASP189, SER214, TYR99, HIS57, ILE227CYS191, ALA190, TYR228, TRP215, VAL213
Rivaroxaban− 10.19GLY216, THR98, ILE175CYS191, GLU97, GLN192, MET180, PHE174, SER195, SER214, THR177, ALA190, GLY219CYS220, TRP215, TYR99, VAL213