Table 4 Docking results of 3 small molecule ligands and 10 receptor proteins.
No. | Key targets | Docking protein name (PDB database) | MSTG-A | MSTG-B | Gaultherin | |||
|---|---|---|---|---|---|---|---|---|
Docking or not | Binding energy | Docking or not | Binding energy | Docking or not | Binding energy | |||
(kcal/mol) | (kcal/mol) | (kcal/mol) | ||||||
1 | BDNF | 1BND | OK | 18915125 | None | None | OK | 9910802 |
2 | VEGFA | 6ZFL | None | None | None | None | None | None |
3 | PVALB | 1RK9 | OK | 150.845 | None | None | OK | 86.247 |
4 | KCNA1 | 1EXB | OK | −7.159 | OK | −7.117 | OK | −6.18 |
5 | GRIN2A | 5H8Q | OK | −5.056 | OK | −5.455 | OK | −4.798 |
6 | ATP2B2 | 2KNE | OK | −109.172 | OK | −109.165 | OK | −104.912 |
7 | KCNA2 | 2R9R | OK | −0.004 | OK | −0.038 | OK | 0 |
8 | APOE | 7FCR | OK | −0.003 | OK | −0.041 | OK | 0 |
9 | PPARGC1A | 6W9L | OK | −5.884 | OK | −6.024 | OK | −6.159 |
10 | SCN1A | 7DTD | None | None | OK | −3.973 | OK | −4.705 |
