Table 4 The result of virtual screening
Protein (Binding Site) | Compound | Structure | DS(LibDockScore) | Vina(kcal·mol−1) | RMSD | Hydrogen bond interaction |
|---|---|---|---|---|---|---|
COL1A1 (5K31) | Salvianolic acid |
| 150.441 | − 4.6 | 1.531 | LYS:35, PRO:37, ARG:39, ASP:59, GLN:62 |
COL1A1 (5K31) | FA |
| 149.345 | − 5.3 | 1.651 | ILE:27, ARG:28, LYS:35, ASP:59, GLY:63, ASN:65 |
COL1A1 (5K31) | (E,E)-3,5-Di-O-caffeoylquinic acid |
| 143.163 | − 5.2 | 1.841 | ASN:26, ASN:36, PRO:37, ARG:39, GLY:62, GLY:63 |
COL1A2 (5CVA) | FA |
| 125.939 | − 5.7 | 1.785 | ARG:37, ASP:41, GLN:42 |
COL1A2 (5CVA) | Baicalin |
| 121.968 | − 6.6 | 1.258 | PRO:35, GLY:36, ARG:37, ASP:38 |
COL1A2 (5CVA) | Salvianolic acid |
| 121.062 | − 6.1 | 2.096 | GLY:36, ARG:37, ASP:38, THR:40 |
MMP2 (7XJO) | Salvianolic acid |
| 198.697 | − 4.7 | 1.796 | LEU:83, ALA:84, HIS:85, ALA:86,HIS:121,HIS:125 |
MMP2 (7XJO) | FA |
| 167.272 | − 4.9 | 2.079 | VAL:118, HIS:131, ALA:140 |
MMP2 (7XJO) | (-)-Medicocarpin |
| 145.696 | − 4.9 | 1.815 | ALA:86, HIS:121, GLU:130, HIS:131, TYR:143 |
MMP13 (2OW9) | Salvianolic acid |
| 213.702 | − 11.1 | 1.533 | LEU:164, ALA:165, ALA:217, PHE:220, THR:224 |
MMP13 (2OW9) | (E,E)-3,5-Di-O-caffeoylquinic acid |
| 209.107 | − 11 | 0.985 | PRO:215, ALA:217, PRO:221, THR:224, SER:229, HIS:230 |
MMP13 (2OW9) | FA |
| 188.447 | − 10.5 | 1.609 | GLU:202, HIS:211, PRO:221, TYR:223, TYR:225, THR:226, MET:232 |
