Table 3 Results of 18 hub genes and compounds of SP molecular docking
Number | Hub genes | PDB ID | Compound | Docking affinity (kcal/mol) |
|---|---|---|---|---|
1 | AKT1 | 4EKL | Luteolin | -8.6 |
Delphinidin | -8.4 | |||
Quercetin | -8.2 | |||
Kaempferol | -8.0 | |||
Morin | -7.9 | |||
2 | ALB | 1E7E | Betulinic acid | -9.6 |
3 | CASP3 | 3GJQ | Beta-sitosterol | -9.8 |
Ursolic acid | -9.1 | |||
Oleanolic acid | -8.8 | |||
Rutin | -8.8 | |||
Rosmarinic acid | -8.2 | |||
Quercetin | -7.7 | |||
Morin | -7.6 | |||
4 | CXCL8 | 5WDZ | Rutin | -6.9 |
Quercetin | -6.4 | |||
5 | EGF | 2KV4 | Quercetin | -6.9 |
6 | IL10 | 1Y6K | Quercetin | -6.9 |
7 | IL1B | 5BVP | Ursolic acid | -7.6 |
Rutin | -7.3 | |||
Quercetin | -7.0 | |||
8 | IL6 | 4O9H | Rutin | -7.3 |
Ursolic acid | -7.2 | |||
Quercetin | -7.1 | |||
9 | INS | 5USV | Rutin | -4.8 |
10 | JUN | 1JUN | Ursolic acid | -6.2 |
Rosmarinic acid | -5.9 | |||
Beta-sitosterol | -5.7 | |||
Quercetin | -5.5 | |||
11 | MAPK1 | 6RQ4 | Quercetin | -9.2 |
Caffeic acid | -6.5 | |||
12 | MAPK3 | 2ZOQ | Maslinic acid | -9.4 |
Corosolic acid | -9.1 | |||
Ursolic acid | -9.0 | |||
Spinasterol | -8.7 | |||
Oleanolic acid | -8.6 | |||
Stigmast-7-enol | -7.8 | |||
13 | MMP9 | 6ESM | Luteolin | -10.8 |
Quercetin | -10.7 | |||
Morin | -10.6 | |||
Kaempferol | -10.2 | |||
Rosmarinic acid | -9.7 | |||
Delphinidin | -8.9 | |||
Caffeic acid | -8.0 | |||
Ursolic acid | -7.8 | |||
14 | PTGS2 | 5F19 | Rutin | -9.7 |
Luteolin | -9.6 | |||
Quercetin | -9.6 | |||
Kaempferol | -9.4 | |||
Maslinic acid | -9.3 | |||
Corosolic acid | -9.2 | |||
Delphinidin | -9.2 | |||
Oleanolic acid | -9.1 | |||
Betulinic acid | -8.6 | |||
Stigmasterol | -8.5 | |||
Vulgaxanthin-I | -8.5 | |||
Ursolic acid | -8.4 | |||
Beta-sitosterol | -8.3 | |||
Euscaphic acid | -8.3 | |||
Caffeic acid | -7.3 | |||
15 | STAT3 | 6NJS | Poriferasterol monoglucoside_qt | -8.1 |
Ursolic acid | -7.9 | |||
Caffeic acid | -6.1 | |||
16 | TNF | 5M2J | Rutin | -8.1 |
Euscaphic acid | -8.0 | |||
Quercetin | -8.0 | |||
Ursolic acid | -7.9 | |||
Rosmarinic acid | -7.5 | |||
Caffeic acid | -6.2 | |||
17 | TP53 | 6SI3 | Quercetin | -8.0 |
Ursolic acid | -7.7 | |||
18 | VEGFA | 1VPF | Ursolic acid | -8.2 |
Delphinidin | -7.6 | |||
Quercetin | -7.4 |