25 January 2022: Database Analysis
Virtual Screening and Molecular Docking to Study the Mechanism of Chinese Medicines in the Treatment of Coronavirus Infection
Fan Ping 1ADE* , Yanxia Wang 1C* , Xia Shen 1AG* , Conge Tan 2G* , Lin Zhu 1BF , Wenwen Xing 2D , Jun Xu 3ADDOI: 10.12659/MSM.934102
Med Sci Monit 2022; 28:e934102
Table 1 Active ingredient list of HDHs in the treatment of coronavirus infection.
| MOL ID | Ingredient | Classification | Chem 2D | Core target |
|---|---|---|---|---|
| MOL000098 | Quercetin | Flavonoid | IL6, EGFR, CASP3, RELA, PTGS2, PPARG, NOS3 | |
| MOL000006 | Luteolin | Flavonoid | IL6, EGFR, CASP3, RELA, PTGS2, PPARG, | |
| MOL000173 | Wogonin | Flavonoid | IL6, CASP3, MAPK14, RELA, PTGS2, PPARG, LCK | |
| MOL000422 | Kaempferol | Flavonoid | CASP3, MAPK8, RELA, PTGS2, PPARG, NOS3 | |
| MOL008228 | Andrographin | Flavonoid | PTGS2, NOS3 | |
| MOL003095 | 5-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)chromone | Flavonoid | MAPK14, PTGS2, PPARG, NOS3, LCK | |
| MOL001689 | Acacetin | Flavonoid | CASP3, RELA, PTGS2, LCK | |
| MOL008239 | Quercetin tetramethyl(3′,4′,5,7) ether | Flavonoid | MAPK14, PTGS2, PPARG, NOS3 | |
| MOL008204 | Mono-O-methylwightin | Flavonoid | MAPK14, PTGS2, PPARG, NOS3 | |
| MOL008209 | Deoxycamptothecine | Alkaloid | MAPK14, PTGS2, PPARG, NOS3 | |
| MOL003283 | (2R,3R,4S)-4-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-2,3-dimethylol-tetralin-6-ol (Isolariciresinol) | Lignans | MAPK14, PTGS2, PPARG, NOS3 | |
| MOL002928 | Oroxylin a | Flavonoid | IL6, CASP3, PTGS2, LCK | |
| MOL002309 | Indirubin | Alkaloid | MAPK14, PTGS2, PPARG, NOS3 | |
| MOL008206 | Moslosooflavone | Flavonoid | MAPK14, PTGS2, PPARG, LCK | |
| MOL008230 | Andrographidine F | Flavonoid | MAPK14, PTGS2, PPARG | |
| MOL000358 | β-sitosterol | Steroid | CASP3, NFKB1, PTGS2 | |
| MOL001551 | Betulin | Terpenoid | MAPK3, MAPK1, NFKB1 |