Combining Network Pharmacology with Experimental Validation to Elucidate the Mechanism of Salvianolic Acid B in Treating Diabetic Peripheral Neuropathy

Table 1

MOE score of P38MAPK protein and Sal B (kcal/mol).

Mode	Affinity (Kcal/mol)	Dist from best mode
		RMSD l. b.	RMSD u. b.
1	−9.1	0.00	0.00
2	−8.8	1.829	3.552
3	−8.7	1.284	2.198
4	−8.6	12.786	16.269
5	−8.5	12.788	17.037
6	−8.2	12.361	15.144
7	−8.2	2.494	3.720
8	−8.1	1.974	4.141
9	−8.0	12.552	17.086
10	−8.0	12.220	17.083
11	−7.9	13.182	17.421
12	−7.9	3.612	8.240
13	−7.8	17.813	21.386
14	−7.8	2.868	10.412
15	−7.7	11.648	17.590
16	−7.7	18.389	23.051
17	−7.7	3.125	8.132
18	−7.7	3.829	7.618
19	−7.7	5.374	9.620
20	−7.5	5.030	9.639

Note. The predicted binding affinity is in kcal/mol (energy). RMSD values are calculated relative to the best mode and use only movable heavy atoms. Two variants of RMSD metrics are provided, RMSD/l. b. (RMSD lower bound) and RMSD/u. b. (RMSD upper bound), differing in how the atoms are matched in the distance calculation. RMSD: root-mean-square deviation.