TABLE 1.
Molecular docking. Through docking simulations, the docking results of QSYQ active molecule and core targeted proteins (AKT1, Bcl-2, Caspase-1, GSK-3β and p53) were obtained. Lower binding energy indicates better molecular-docking binding effect.
| Target | ID | Compound Name | Binding Energy (kcal/mol) |
|---|---|---|---|
| AKT1 | 32043 | Quercetin | -8.2 |
| 32358 | Apigenin | -7.9 | |
| Bcl2 | 28441 | Isotanshinone I | -7.5 |
| 20477 | Dalbergin | -6.3 | |
| 32053 | Luteolin | -6.2 | |
| 18414 | Physcion | -6.1 | |
| 20474 | 3'-Hydroxymelanettin | -6.1 | |
| Caspase-1 | 2340 | terfenadine | -7.7 |
| 2302 | fexofenadine | -7.4 | |
| 28212 | Flavaxin | -6.3 | |
| 14476 | fluoxetine | -6.1 | |
| GSK-3β | 32053 | Luteolin | -9.5 |
| 32043 | Quercetin | -9.4 | |
| 32358 | Apigenin | -9.3 | |
| p53 | 4549 | Salvilenone | -9 |
| 9489 | Cryptotanshinone | -8.9 | |
| 9496 | isocryptotanshinone | -8.9 | |
| 8261 | neocryptotanshinone ii | -8.9 | |
| 28442 | Isotanshinone II | -8.7 | |
| 28373 | Tanshinone I | -8.6 | |
| 4656 | Miltirone | -8.6 | |
| 6257 | neocryptotanshinone | -8.6 | |
| 4655 | Dehydromiltirone | -8.6 | |
| 4523 | Danshenxinkun B | -8.6 | |
| 27968 | Melanin | -8.6 | |
| 28377 | Dehydrotanshinone II A | -8.5 | |
| 28328 | Przewaquinone B | -8.5 | |
| 28441 | Isotanshinone I | -8.5 | |
| 6855 | Przewaquinone A | -8.4 | |
| 21774 | 9-O-Methylcoumestrol | -8.4 | |
| 28388 | Methylenetanshinquinone | -8.3 | |
| 9484 | Dihydrotanshinone I | -8.3 | |
| 32020 | Eriodictyol | -8.2 | |
| 32043 | Quercetin | -8.2 | |
| 28375 | Tanshinol A | -8.2 | |
| 28374 | formyltanshinone | -8.2 | |
| 4531 | dan-shexinkum b | -8.2 | |
| 28446 | Tanshilactone | -8.2 | |
| 4654 | 2-isopropyl-8-methylphenanthrene-3,4-dione | -8.1 | |
| 32053 | Luteolin | -8.1 | |
| 20474 | 3'-Hydroxymelanettin | -8.1 | |
| 20345 | Isodalbergin | -8.1 | |
| 4652 | 4-methylenemiltirone | -8.1 | |
| 14649 | Methyl tanshinonate | -8.1 | |
| 32460 | Butin | -8 | |
| 4530 | miltionone I | -8 | |
| 20477 | Dalbergin | -7.9 | |
| 32358 | Apigenin | -7.9 | |
| 18414 | Physcion | -7.8 | |
| 6256 | Danshenxinkun A | -7.8 | |
| 4647 | Saprothoquinone | -7.8 | |
| 18459 | Jaranol | -7.8 | |
| 28203 | salviolone | -7.8 | |
| 20476 | Stevein | -7.8 | |
| 9481 | Danshenxinkun D | -7.7 | |
| 21076 | Biochanin A | -7.7 | |
| 32369 | Kaempferol | -7.7 | |
| 32364 | Daidzein | -7.7 | |
| 18458 | Rhamnocitrin | -7.7 | |
| 3624 | Isoimperatorin | -7.6 | |
| 20991 | Koparin | -7.6 | |
| 19365 | 3'-Methoxydaidzein | -7.6 | |
| 4649 | Aethiopinone | -7.5 | |
| 32837 | Salvigenin | -7.5 | |
| 20514 | Isoparvifuran | -7.5 | |
| 20598 | Bolusanthin IV | -7.5 | |
| 19382 | Isorhamnetin | -7.5 | |
| 18522 | Prunetin | -7.5 | |
| 19378 | 2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-metho | ||
| xy-3-benzofurancarboxaldehyde | -7.4 | ||
| 21929 | Mono-O-methylwightin | -7.4 | |
| 20628 | Odoriflavene | -7.3 | |
| 18349 | 2',7-Dihydroxy-4',5'-dimethoxyisoflavone | -7.2 | |
| 20988 | Xenognosin B | -7.1 | |
| 29621 | Daphneolone | -7.1 | |
| 16012 | Dalbergenone | -7.1 | |
| 20847 | Isomucronustyrene | -7 | |
| 32247 | Phloretol | -6.9 | |
| 8881 | Neotigogenin | -6.9 | |
| 32504 | 7,3',4'-Trihydroxyflavone | -6.8 | |
| 21511 | Methylnissolin | -6.8 | |
| 16014 | Bowdichione | -6.7 | |
| 18640 | 2'-O-Methyl isoliquiritigenin | -6.6 | |
| 8390 | Samaderin A | -6.3 | |
| 5019 | FITONE | -5.5 | |
| 15758 | Bifendate | -5.1 | |
| 11537 | hexadecane | -5 | |
| 11666 | Oktadekan | -5 | |
| 28390 | Pubescene A | -4.9 | |
| 11555 | Ethylpalmitate | -4.9 | |
| 11487 | Myristic acid | -4.8 | |
| 11423 | tridecane | -4.6 | |
| 26864 | Abrisapogenol D | -4.3 | |
| 11697 | Stearic acid | NA | |
| 11741 | Docosanoic acid | NA | |
| 11906 | Octadecanol | NA | |
| 11729 | Heneicosane | NA | |
| 11756 | Pentacosane | NA | |
| 11878 | Henicosyl formate | NA | |
| 4524 | Miltionone I | NA | |
| 5816 | (+)-8,11,13-Abietatrien-12-ol | NA | |
| 5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3-dihydrophenanthre | |||
| 5841 | n-4-one | NA | |
| 12892 | Urushio III | NA | |
| 17604 | 4',5',7-trimethyl-3-methoxyflavone | NA | |
| 18366 | 1,7-Dihydroxy-3,9-dimethoxy pterocarpene | NA | |
| 20994 | 7-hydroxy-3-(2-hydroxy-3,4-dimethoxy-phenyl)chromone | NA | |
| 28387 | 1,2-Dihydrotanshiquinone | NA | |
| 1-methyl-8,9-dihydro-7H-naphtho[5,6-g]benzofuran-6,10,11-tri | |||
| 28389 | one | NA | |
| 28394 | Tanshinaldehyde II | NA |