Investigation of Interactions between Thrombin and Ten Phenolic Compounds by Affinity Capillary Electrophoresis and Molecular Docking

Table 2

The docking results and residue interactions of the complexes of argatroban and six flavonoids with thrombin.

Compounds	Molecule weight	NC	NP	BE (kcal/mol)	H-bond	EI	VDW
Argatroban	508.63	26	7	−8.93	HIS57, ASP189, ALA190, SER195, GLY219	TYR60A, TRP60D, LEU99, TRP215	CYS60F, CYS191, GLU192, GLY193, VAL213, SER214, GLY216, GLU217, CYS220, GLY226, PHE227
Baicalein	270.24	1	50	−7.31	ASP189, CYS191, SER214	HIS57, ALA190, VAL213, TYR228	GLU192, SER195, TRP215, GLY216, GLY219, CYS220, GLY226, PHE227
Apigenin	270.24	1	50	−7.39	ASP189, GLU192, GLY226, PHE227	ALA190, VAL213, TYR228	CYS191, SER195, SER214, TRP215, GLY216, GLY219, CYS220
Naringenin	272.25	1	50	−7.80	ASP189, SER214, GLY216, GLY219	ALA190, CYS191, CYS220	HIS57, LEU99, GLU192, SER195, VAL213, TRP215, GLU217, GLY226, PHE227, TRY228
Dihydroquercetin	304.25	4	42	−7.67	ASP189, SER214, GLY216, GLY219	ALA190, CYS220	HIS57, LEU99, CYS191, GLU192, SER195, VAL213, TRP215, GLU217, ASP221, GLY226, PHE227, TYR228
Catechin	290.27	4	27	−7.59	ASP189, SER195, SER214, GLY216, CYS220, TYR228	ALA190, VAL213, TYR228	HIS57, CYS191, GLU192, TRP215, GLY219, GLY226, PHE227
Epicatechin	290.27	3	45	−8.09	ASP189, GLU192, SER195, SER214, GLY216, GLY219, CYS220, TYR228	ALA190, VAL213, TRP215	HIS57, CYS191, ASP194, GLY226, PHE227

NC: number of clusters; NP: number of poses on the lowest energy cluster; BE: binding energy; H-bond: hydrogen bond; EI: electrostatic interactions; VDW: van der Waals.