TABLE 3.

Binding affinity of key chemical compounds of R-6 to putative targets.

Drug	Key chemical constituents	TNFR1	TNF	SERPINE1	MMP9	INS	IL6	IL10	ICAM1	HGF	FN1	EDN1	APOE	IL1B	CCL2	LEP
Alismatis Rhizoma	alisol a	−4.73	−2.85	−5.93	−4.51	−5.04	−5.75	−6.2	−3.77	−5.21	−5.24	−5.87	−3.35	−6.12	−3.98	−5.26
	alisol b	−5.26	−4.44	−4.65	−5.93	−6.01	−7.05	−6.77	−3.82	−5.89	−6.02	−5.13	−3.42	−6.97	−4.55	−7.71
	alisol c	−6.28	−3.22	−7.97	−3.29	−7.61	−7.1	−6.29	−3.61	−6.04	−4.78	−5.62	−2.89	−7.47	−5.4	−6.37
Corni Fructus	3,6-digalloylglucose	1.98	2.44	2.13	2.57	-2.51	-0.83	4.77	0.05	0.52	0.54	1.69	2.28	2.73	1.51	−2.34
	7,8-dehydropenstemoside	−1.99	−0.56	−1.12	−2.32	−1.68	−2.18	−1.6	−0.14	−2.07	−1.42	−3.73	0.06	−1.65	−1.89	−4.69
	7-O-methyl morroniside	−2.93	−2.63	−1.89	−3.87	−3.67	−4.05	−2.15	−1.28	−3.33	−3.81	−4.08	−2.01	−1.95	−2.05	−4.02
Dioscoreae Rhizoma	campesterol	−6.47	-4.04	−5.85	−5.76	−6.48	−6.84	−6.03	−5.32	−6.53	−2.01	−6.05	−4.29	−5.74	−5.08	−6.19
	deltoside	−4.3	−2.97	−4.5	−4.79	−4.58	−5.28	−3.83	−3.07	−3.76	−4.41	−5.23	−3.97	−3.8	−3.53	−5.15
	dioscin	−1.25	1.07	−1.29	−4.37	−3.74	-4.03	−4.27	−1.49	−4.73	−2.89	−3.95	4.47	−1.71	−2.25	−3.53
Moutan Cortex	benzoylpaeoniflorin	−2.84	−0.6	−1.2	−0.39	−5.41	−3.45	0.36	0.29	−2.62	−2.16	−1.47	1.37	0.59	−1.76	−3.85
	paeoniflorin	−1.12	−0.08	−3.63	−0.94	−4.06	−4.53	−1.63	−0.82	−2.52	−4.01	−3.76	−0.79	−4.7	−2.39	−2.83
	suffruticoside a	−0.86	0.15	−2.79	−2.4	−3.67	−3.46	−0.34	−0.87	−2.01	−2.7	−3.13	−0.24	−0.31	−0.55	−2.32
Poria	20-hexadecanoylingenol	1.65	−1.12	−0.78	−1.77	−3.68	−1.41	−3.41	1.59	−5.72	−1.98	−3.53	1.49	−3.98	−1.63	−3.75
	adenine	−3.08	−2.46	−4.23	−3.14	−3.8	−4.46	−3.65	−2.61	−3.47	−4.34	−4.92	−3.75	−4.23	−3.16	−4.49
	beta-amyrin acetate	−6.9	−6.22	−6.89	−5.76	−7.77	−7.42	−8.49	−6.29	−7.71	−6.91	−6.95	−6.5	−8.34	−7.34	−8.44
	p-hydroxybenzyl alcohol	−3.51	−3.12	−3.38	−4.4	−3.84	−3.66	−3.01	−3.16	−3.62	−3.39	−3.45	−2.16	−3.73	−3.15	−4.09
Rehmanniae Radix	acteoside	5.97	5.97	0.24	1.65	0.22	−0.9	−1.53	5.96	1.94	3.07	0.57	5.97	0.37	3.89	0.64
	catalpol	0.04	−0.25	−2.49	−1.89	−1.18	−2.77	−1.28	−0.79	−2.74	−1.62	−1.92	−0.25	−3.1	−1.91	−1.99

Free energy of binding (in Kcal/mol) were obtained from AutoDock Vina as the indicator of the binding likelihood. Negative values of free energy indicate possible binding in simulation. More negative scoring indicates stronger binding affinity. ACE, CRP, PTGS, and TNF receptor 2 were not assessable due to the large crystal structure.