Table 4 Interaction and binding energy between proteins of target genes and active compounds.
Protein | Ligand | Binding affinity(kJ/mol) | RMSD |
|---|---|---|---|
PTGS2 | Quercetin | -9.5 | 0.256 |
Tetrahydroalstonine | -9.4 | 1.043 | |
Kaempferol | -9.3 | 0.240 | |
Diosgenin | -8.9 | 0.382 | |
Hederagenin | -8.6 | 0.061 | |
Hancinone C | -8.5 | 0.241 | |
Kadsurenone | -8.4 | 0.951 | |
Stigmasterol | -8.2 | 0.517 | |
Sitosterol | -8.2 | 1.949 | |
Beta-sitosterol | -7.7 | 1.317 | |
MMP9 | Diosgenin | -8.1 | 0.265 |
Kaempferol | -7.2 | 0.112 | |
Stigmasterol | -7.1 | 0.172 | |
Sitosterol | -7.0 | 0.504 | |
Beta-sitosterol | -7.0 | 0.959 | |
Kadsurenone | -6.9 | 1.116 | |
Tetrahydroalstonine | -6.9 | 1.154 | |
Hederagenin | -6.7 | 0.419 | |
Quercetin | -6.4 | 0.083 | |
Hancinone C | -5.9 | 0.464 |
