TABLE 7.

The binding free energy of receptor‐ligand complex system by GMX‐MM/PBSA method.

Energy components (Kcal/mol)
Target	Compounds	△Evdw	△Eelec	△Ggas	△Gsolv	△Gbind
AKT1	Diosgenin	−17.13	−1.6	−18.73	12.84	−5.90
	Quercetin	−21.65	−55.74	−77.39	69.85	−7.54
	Formononetin	−29.70	−15.10	−44.80	35.38	−9.43
	G4Q501 (Ref)	−74.08	−30.65	−104.74	72.42	−32.32
CAV1	Diosgenin	−18.84	−0.77	−19.61	3.78	−15.83
	Formononetin	−20.98	−21.93	−42.91	29.22	−13.69
	Kaempferol	−23.08	−13.39	−36.47	25.61	−10.68
	Gallic acid (Ref)	−4.6	−35.76	−40.39	36.87	−3.52
DPP4	Diosgenin	−22.39	−4.23	−26.62	13.87	−12.75
	Luteolin	−22.37	−41.20	−63.57	48.42	−15.15
	Formononetin	−29.58	−12.41	−41.99	29.98	−12.01
	D3C801 (Ref)	−11.13	−5.98	−17.11	12.14	−4.97
IL6	Luteolin	−28.09	−63.02	−91.11	70.83	−20.28
	Diosgenin	−15.82	−0.82	−16.64	10.54	−6.10
	Quercetin	−21.93	−16.47	−38.40	32.91	5.49
	TLA300 (Ref)	−0.34	−0.46	−0.80	0.75	−0.05
INSR	Diosgenin	−30.51	−9.38	−39.89	32.01	−7.89
	Luteolin	−26.59	−28.42	−55.01	52.75	−2.26
	Kaempferol	−32.17	−15.76	−47.93	48.85	0.92
	351B2001 (Ref)	−6.26	−3.62	−9.88	5.44	−4.44
MAPK8	Diosgenin	−29.50	−8.24	−37.74	15.06	−22.68
	Quercetin	−28.18	−22.50	−50.68	40.32	−10.45
	Kaempferol	−31.10	−23.73	−54.83	47.00	−7.83
	CFK1 (Ref)	−30.66	−24.61	−55.27	30.39	−24.89
MMP9	Diosgenin	−35.70	−19.53	−55.23	33.65	−21.58
	Luteolin	−30.70	−18.97	−49.67	42.49	−7.19
	Quercetin	−32.78	−35.69	−68.47	59.17	−9.30
	B9Z306 (Ref)	−0.29	−0.53	−0.81	0.66	−0.15
PPARG	Diosgenin	−15.13	−1.60	−16.73	12.34	−4.40
	β‐sitosterol	−24.42	−0.08	−24.50	6.63	−17.87
	Luteolin	−21.66	−19.28	−40.94	33.49	−7.45
	9WQ501 (Ref)	−28.16	−10.92	−32.11	19.18	−12.93
SCL2A4	Kaempferol	−32.56	−8.52	−41.08	36.97	−4.11
	Luteolin	−32.13	−12.42	−44.55	37.83	−6.72
	Quercetin	−28.84	−8.57	−37.42	30.11	−7.30
	5RH601 (Ref)	−45.60	−20.93	−66.53	57.47	−9.06

Abbreviations: ∆E_vdW, van der Waals energy; ∆E_elec, electrostatic energy; ∆G_gas, gas‐phase free energy; ∆G_solv, solvation free energy; ∆G_bind, total binding free energy; (Ref), reference system.